Zr63S128
传统材料 TRAMP-ID: mp-1024087 · 空间群: P-3m1 (#164)
基础信息
化学式
Zr63S128
MP-ID
mp-1024087
元素数
2
位点数
191
密度
3.4599
g/cm³
体积
4,728.10
ų
晶胞参数 a
14.7257
Å
晶胞参数 b
14.7208
Å
晶胞参数 c
25.1937
Å
α 角
90.11
°
β 角
89.96
°
γ 角
120.03
°
空间群
P-3m1
点群
-3m
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-1.80745
eV/atom
能量/原子
-7.39955
eV/atom
凸包距离
0.0294
eV/atom
未修正能量
-7.0625
eV/atom
体积/原子
24.75
ų
c/a 比
1.7109
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
2.2278
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.000470
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
S · 0.670
元素家族
N/A
溶质分数
0.330
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.685
家族
Binary Alloy
基质元素
S · 0.670
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1024087
参考引用
The crystal structure and related material properties of Zr63S128 were obtained from the Materials Project database (MP-ID: mp-1024087, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Zr63S128
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.72567753
_cell_length_b 14.72080732
_cell_length_c 25.19371286
_cell_angle_alpha 90.11013962
_cell_angle_beta 89.95540350
_cell_angle_gamma 120.03246314
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr63S128
_chemical_formula_sum 'Zr63 S128'
_cell_volume 4728.10104708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.99992513 0.99993771 0.00078900 1.0
Zr Zr1 1 0.00000142 1.00000208 0.75000002 1.0
Zr Zr2 1 0.99999048 0.00005362 0.49920795 1.0
Zr Zr3 1 0.99680342 -0.00004577 0.25003547 1.0
Zr Zr4 1 0.99992937 0.24998985 0.00079335 1.0
Zr Zr5 1 0.00000063 0.25000319 0.74999745 1.0
Zr Zr6 1 0.99998562 0.24993648 0.49920324 1.0
Zr Zr7 1 0.99674989 0.24676554 0.25001654 1.0
Zr Zr8 1 0.99998443 0.49998361 0.00037454 1.0
Zr Zr9 1 -0.00000303 0.50000263 0.74996324 1.0
Zr Zr10 1 0.99999501 0.49998154 0.49893837 1.0
Zr Zr11 1 0.99960871 0.49925264 0.25056240 1.0
Zr Zr12 1 0.99998383 0.75000625 0.00037375 1.0
Zr Zr13 1 -0.00000347 0.75000445 0.74996331 1.0
Zr Zr14 1 0.99999046 0.75001275 0.49893892 1.0
Zr Zr15 1 0.99961438 0.75035135 0.25055213 1.0
Zr Zr16 1 0.75004068 0.75005837 0.00079741 1.0
Zr Zr17 1 0.74999720 0.74999691 0.75000083 1.0
Zr Zr18 1 0.74995797 0.75001044 0.49920443 1.0
Zr Zr19 1 0.75002816 0.75326515 0.25001761 1.0
Zr Zr20 1 0.74998976 0.99999438 0.00110998 1.0
Zr Zr21 1 0.74999990 1.00000002 0.74999994 1.0
Zr Zr22 1 0.75001072 0.00000511 0.49889055 1.0
Zr Zr23 1 0.75004210 0.24999036 0.00079606 1.0
Zr Zr24 1 0.75000253 0.25000283 0.74999916 1.0
Zr Zr25 1 0.74995924 0.24994137 0.49920240 1.0
Zr Zr26 1 0.74997142 0.24673489 0.24998230 1.0
Zr Zr27 1 0.75003218 0.50002509 0.00055246 1.0
Zr Zr28 1 0.74999992 0.50000004 0.74999998 1.0
Zr Zr29 1 0.74996761 0.49997596 0.49944780 1.0
Zr Zr30 1 0.74999985 0.50000001 0.24999998 1.0
Zr Zr31 1 0.50000451 0.50001797 0.00106098 1.0
Zr Zr32 1 0.50000313 0.49999766 0.75003694 1.0
Zr Zr33 1 0.50001514 0.50001622 0.49962535 1.0
Zr Zr34 1 0.50039103 0.50074730 0.24943760 1.0
Zr Zr35 1 0.50001412 0.75006277 0.00079640 1.0
Zr Zr36 1 0.49999934 0.74999678 0.75000226 1.0
Zr Zr37 1 0.50007213 0.75001093 0.49920673 1.0
Zr Zr38 1 0.50324924 0.75323401 0.24998384 1.0
Zr Zr39 1 0.50000937 0.99994618 0.00079207 1.0
Zr Zr40 1 0.49999849 -0.00000195 0.74999982 1.0
Zr Zr41 1 0.50007429 0.00006171 0.49921044 1.0
Zr Zr42 1 0.50319668 1.00004459 0.24996563 1.0
Zr Zr43 1 0.50000901 0.24998749 0.00106091 1.0
Zr Zr44 1 0.50000372 0.24999591 0.75003672 1.0
Zr Zr45 1 0.50001500 0.24999358 0.49962646 1.0
Zr Zr46 1 0.50038518 0.24964842 0.24944768 1.0
Zr Zr47 1 0.24997717 0.24999373 0.00105529 1.0
Zr Zr48 1 0.25000061 0.24999702 0.75003678 1.0
Zr Zr49 1 0.24998329 0.24998822 0.49962725 1.0
Zr Zr50 1 0.24929297 0.24964408 0.24944408 1.0
Zr Zr51 1 0.24998392 0.50002747 0.00055409 1.0
Zr Zr52 1 0.24999990 0.50000012 0.75000001 1.0
Zr Zr53 1 0.25001581 0.49997210 0.49944603 1.0
Zr Zr54 1 0.25000057 0.50000107 0.25000037 1.0
Zr Zr55 1 0.25001824 0.75001225 0.00037210 1.0
Zr Zr56 1 0.24999884 0.75000278 0.74996306 1.0
Zr Zr57 1 0.25002200 0.75000637 0.49894461 1.0
Zr Zr58 1 0.25070723 0.75035540 0.25055644 1.0
Zr Zr59 1 0.24997547 0.99995495 0.00054990 1.0
Zr Zr60 1 0.24999989 0.99999990 0.75000012 1.0
Zr Zr61 1 0.25002376 0.00004509 0.49945022 1.0
Zr Zr62 1 0.25000024 0.00000036 0.24999984 1.0
S S63 1 0.91646449 0.08315545 0.94286982 1.0
S S64 1 0.91665830 0.08325563 0.69202997 1.0
S S65 1 0.91683538 0.08333932 0.44116468 1.0
S S66 1 0.92163141 0.08580976 0.19305692 1.0
S S67 1 0.91648796 0.33292077 0.94261849 1.0
S S68 1 0.91664374 0.33323721 0.69201775 1.0
S S69 1 0.91649656 0.33291909 0.44112968 1.0
S S70 1 0.91755874 0.33507115 0.19159837 1.0
S S71 1 0.91649403 0.58317684 0.94238404 1.0
S S72 1 0.91663193 0.58324268 0.69200688 1.0
S S73 1 0.91630090 0.58309268 0.44122170 1.0
S S74 1 0.91687145 0.58336388 0.19220279 1.0
S S75 1 0.91648151 0.83343206 0.94260987 1.0
S S76 1 0.91664598 0.83326910 0.69201906 1.0
S S77 1 0.91649613 0.83343559 0.44112927 1.0
S S78 1 0.91758526 0.83234349 0.19159062 1.0
S S79 1 0.66676580 0.83345851 0.94287144 1.0
S S80 1 0.66665904 0.83325589 0.69203095 1.0
S S81 1 0.66659370 0.83309173 0.44116468 1.0
S S82 1 0.66413781 0.82836953 0.19312372 1.0
S S83 1 0.66674896 0.08315908 0.94286721 1.0
S S84 1 0.66665945 0.08325576 0.69203084 1.0
S S85 1 0.66657849 0.08334530 0.44117115 1.0
S S86 1 0.66410911 0.08577374 0.19312767 1.0
S S87 1 0.66637685 0.33295982 0.94279133 1.0
S S88 1 0.66663448 0.33324704 0.69204273 1.0
S S89 1 0.66638110 0.33325103 0.44153074 1.0
S S90 1 0.66638831 0.33393471 0.19164162 1.0
S S91 1 0.66636467 0.58328234 0.94279057 1.0
S S92 1 0.66663514 0.58324727 0.69204231 1.0
S S93 1 0.66638153 0.58298207 0.44152916 1.0
S S94 1 0.66639709 0.58231407 0.19162599 1.0
S S95 1 0.41697638 0.58329437 0.94279039 1.0
S S96 1 0.41667439 0.58324566 0.69204579 1.0
S S97 1 0.41666660 0.58298724 0.44153208 1.0
S S98 1 0.41599068 0.58229852 0.19162477 1.0
S S99 1 0.41699701 0.83343374 0.94261157 1.0
S S100 1 0.41668427 0.83326785 0.69202109 1.0
S S101 1 0.41700178 0.83342716 0.44112740 1.0
S S102 1 0.41481979 0.83234891 0.19159814 1.0
S S103 1 0.41696625 0.08353535 0.94278442 1.0
S S104 1 0.41666942 0.08327805 0.69204336 1.0
S S105 1 0.41667949 0.08355401 0.44153275 1.0
S S106 1 0.41597005 0.08352959 0.19163456 1.0
S S107 1 0.41665554 0.33326303 0.94305649 1.0
S S108 1 0.41666196 0.33325165 0.69207837 1.0
S S109 1 0.41667561 0.33326753 0.44172034 1.0
S S110 1 0.41668787 0.33327608 0.19162386 1.0
S S111 1 0.16662124 0.33295678 0.94279100 1.0
S S112 1 0.16667276 0.33324448 0.69204454 1.0
S S113 1 0.16693542 0.33324489 0.44153036 1.0
S S114 1 0.16764631 0.33394870 0.19163295 1.0
S S115 1 0.16673901 0.58317217 0.94238739 1.0
S S116 1 0.16666886 0.58324330 0.69200805 1.0
S S117 1 0.16685722 0.58308768 0.44122686 1.0
S S118 1 0.16653281 0.58336008 0.19220312 1.0
S S119 1 0.16673893 0.83342720 0.94238407 1.0
S S120 1 0.16667119 0.83328167 0.69200827 1.0
S S121 1 0.16684651 0.83364339 0.44122853 1.0
S S122 1 0.16653768 0.83303574 0.19220442 1.0
S S123 1 0.16662369 0.08354422 0.94278823 1.0
S S124 1 0.16666998 0.08327924 0.69204273 1.0
S S125 1 0.16694702 0.08355229 0.44152990 1.0
S S126 1 0.16764561 0.08353358 0.19162532 1.0
S S127 1 0.83334023 0.91674420 0.80796911 1.0
S S128 1 0.83325123 0.91684056 0.55713336 1.0
S S129 1 0.83589004 0.91422770 0.30687176 1.0
S S130 1 0.83342115 0.91665552 0.05882902 1.0
S S131 1 0.83334074 0.16674416 0.80796893 1.0
S S132 1 0.83323148 0.16653073 0.55712872 1.0
S S133 1 0.83586238 0.17163078 0.30687627 1.0
S S134 1 0.83341167 0.16691130 0.05883472 1.0
S S135 1 0.83336475 0.41675271 0.80795769 1.0
S S136 1 0.83363534 0.41671676 0.55720949 1.0
S S137 1 0.83360058 0.41768580 0.30837375 1.0
S S138 1 0.83361858 0.41701796 0.05847111 1.0
S S139 1 0.83336535 0.66675303 0.80795725 1.0
S S140 1 0.83362369 0.66704012 0.55720863 1.0
S S141 1 0.83361145 0.66606530 0.30835824 1.0
S S142 1 0.83362170 0.66675136 0.05847005 1.0
S S143 1 0.58335722 0.66676369 0.80798245 1.0
S S144 1 0.58351142 0.66707953 0.55738164 1.0
S S145 1 0.58244025 0.66492866 0.30840127 1.0
S S146 1 0.58350580 0.66708144 0.05886721 1.0
S S147 1 0.58334129 0.91674426 0.80796989 1.0
S S148 1 0.58353438 0.91684373 0.55713036 1.0
S S149 1 0.57836842 0.91419011 0.30694304 1.0
S S150 1 0.58316586 0.91666178 0.05883551 1.0
S S151 1 0.58335400 0.16673084 0.80798093 1.0
S S152 1 0.58351908 0.16656839 0.55739007 1.0
S S153 1 0.58241454 0.16765657 0.30840919 1.0
S S154 1 0.58350379 0.16656430 0.05887092 1.0
S S155 1 0.58336791 0.41675737 0.80799319 1.0
S S156 1 0.58350546 0.41682292 0.55761601 1.0
S S157 1 0.58312825 0.41663630 0.30779703 1.0
S S158 1 0.58369864 0.41690712 0.05877836 1.0
S S159 1 0.33332929 0.41675638 0.80799089 1.0
S S160 1 0.33326129 0.41682840 0.55761290 1.0
S S161 1 0.33346743 0.41664057 0.30779678 1.0
S S162 1 0.33314086 0.41691277 0.05877324 1.0
S S163 1 0.33332723 0.66675579 0.80795542 1.0
S S164 1 0.33337946 0.66704400 0.55720897 1.0
S S165 1 0.33235750 0.66605619 0.30837036 1.0
S S166 1 0.33306411 0.66675533 0.05846997 1.0
S S167 1 0.33333000 0.91672080 0.80795735 1.0
S S168 1 0.33337617 0.91645556 0.55721175 1.0
S S169 1 0.33235391 0.91646625 0.30837460 1.0
S S170 1 0.33305295 0.91644726 0.05847008 1.0
S S171 1 0.33332870 0.16671828 0.80799199 1.0
S S172 1 0.33326153 0.16657297 0.55761614 1.0
S S173 1 0.33346215 0.16696434 0.30779568 1.0
S S174 1 0.33315353 0.16635699 0.05877140 1.0
S S175 1 0.08331539 0.16673207 0.80797876 1.0
S S176 1 0.08301036 0.16656626 0.55738786 1.0
S S177 1 0.08517983 0.16765102 0.30840179 1.0
S S178 1 0.08299869 0.16657261 0.05887268 1.0
S S179 1 0.08332578 0.41675442 0.80795387 1.0
S S180 1 0.08302200 0.41670452 0.55720943 1.0
S S181 1 0.08400941 0.41770216 0.30837506 1.0
S S182 1 0.08333245 0.41701050 0.05846843 1.0
S S183 1 0.08333910 0.66674874 0.80792191 1.0
S S184 1 0.08334440 0.66673688 0.55694317 1.0
S S185 1 0.08331202 0.66672404 0.30837597 1.0
S S186 1 0.08332514 0.66673299 0.05827934 1.0
S S187 1 0.08333033 0.91672197 0.80795674 1.0
S S188 1 0.08303358 0.91646404 0.55721560 1.0
S S189 1 0.08402873 0.91647060 0.30836542 1.0
S S190 1 0.08332052 0.91644626 0.05846744 1.0