Na19Zr11S30
传统材料 TRAMP-ID: mp-686139 · 空间群: P-1 (#2)
基础信息
化学式
Na19Zr11S30
MP-ID
mp-686139
元素数
3
位点数
120
密度
3.1321
g/cm³
体积
2,547.18
ų
晶胞参数 a
6.6325
Å
晶胞参数 b
66.4693
Å
晶胞参数 c
10.4096
Å
α 角
41.82
°
β 角
57.81
°
γ 角
60.08
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.68785
eV/atom
能量/原子
-5.74850
eV/atom
凸包距离
0.0002
eV/atom
未修正能量
-5.4970
eV/atom
体积/原子
21.23
ų
c/a 比
1.5695
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
No
总磁矩
2.0984
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000820
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 · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.464
家族
S-rich Multi-Component
基质元素
S · 0.500
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-686139
参考引用
The crystal structure and related material properties of Na19Zr11S30 were obtained from the Materials Project database (MP-ID: mp-686139, 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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原始 CIF 数据
# generated using pymatgen
data_Na19Zr11S30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63248669
_cell_length_b 66.46928390
_cell_length_c 10.40958669
_cell_angle_alpha 41.82085890
_cell_angle_beta 57.80684258
_cell_angle_gamma 60.08240450
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na19Zr11S30
_chemical_formula_sum 'Na38 Zr22 S60'
_cell_volume 2547.17590562
_cell_formula_units_Z 2
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
Na Na0 1 0.16215421 0.01846207 0.49397719 1.0
Na Na1 1 0.15933495 0.11725908 0.50584746 1.0
Na Na2 1 0.50582777 0.05042454 0.49591753 1.0
Na Na3 1 0.00000000 0.10000000 0.00000000 1.0
Na Na4 1 0.16199066 0.21841340 0.49448598 1.0
Na Na5 1 0.49417223 0.14957546 0.50408247 1.0
Na Na6 1 0.84066505 0.08274092 0.49415254 1.0
Na Na7 1 0.15882539 0.31816325 0.49990153 1.0
Na Na8 1 0.50577355 0.25039337 0.49614250 1.0
Na Na9 1 0.83784579 0.18153793 0.50602281 1.0
Na Na10 1 0.00025764 0.29997488 0.99976584 1.0
Na Na11 1 0.15896463 0.41818968 0.50016382 1.0
Na Na12 1 0.50000088 0.34998345 0.50013816 1.0
Na Na13 1 0.84031945 0.28256684 0.49468804 1.0
Na Na14 1 0.00016849 0.39997564 0.99998181 1.0
Na Na15 1 0.15889868 0.51821486 0.50001453 1.0
Na Na16 1 0.49997941 0.44997599 0.50013097 1.0
Na Na17 1 0.84107385 0.38175391 0.50021149 1.0
Na Na18 1 0.00001508 0.49999697 0.00000040 1.0
Na Na19 1 0.15890812 0.61821966 0.49998115 1.0
Na Na20 1 0.50000416 0.54999776 0.50001177 1.0
Na Na21 1 0.84111694 0.48177406 0.50004683 1.0
Na Na22 1 0.00000000 0.60000000 0.00000000 1.0
Na Na23 1 0.15888306 0.71822594 0.49995317 1.0
Na Na24 1 0.49999584 0.65000224 0.49998823 1.0
Na Na25 1 0.84109188 0.58178034 0.50001885 1.0
Na Na26 1 0.99998492 0.70000303 -0.00000040 1.0
Na Na27 1 0.15892615 0.81824609 0.49978851 1.0
Na Na28 1 0.50002059 0.75002401 0.49986903 1.0
Na Na29 1 0.84110132 0.68178514 0.49998547 1.0
Na Na30 1 0.99983151 0.80002436 0.00001819 1.0
Na Na31 1 0.15968055 0.91743316 0.50531196 1.0
Na Na32 1 0.49999912 0.85001655 0.49986184 1.0
Na Na33 1 0.84103537 0.78181032 0.49983618 1.0
Na Na34 1 0.99974236 0.90002512 0.00023416 1.0
Na Na35 1 0.49422645 0.94960663 0.50385750 1.0
Na Na36 1 0.84117461 0.88183675 0.50009847 1.0
Na Na37 1 0.83800934 0.98158660 0.50551402 1.0
Zr Zr38 1 0.99851890 0.00032220 0.99991971 1.0
Zr Zr39 1 0.33166342 0.03359622 0.00009954 1.0
Zr Zr40 1 0.33419346 0.13322650 0.00005583 1.0
Zr Zr41 1 0.66580654 0.06677350 0.99994417 1.0
Zr Zr42 1 0.33114070 0.23367701 0.00040240 1.0
Zr Zr43 1 0.66833658 0.16640378 0.99990046 1.0
Zr Zr44 1 0.33438471 0.33309003 0.99989665 1.0
Zr Zr45 1 0.67006353 0.26592559 0.99978782 1.0
Zr Zr46 1 0.00148110 0.19967780 0.00008029 1.0
Zr Zr47 1 0.33209817 0.43356468 0.00011024 1.0
Zr Zr48 1 0.66798261 0.36634662 0.00023652 1.0
Zr Zr49 1 0.33207506 0.53358409 0.00000453 1.0
Zr Zr50 1 0.66803254 0.46638198 0.00002823 1.0
Zr Zr51 1 0.33201603 0.63359877 0.99998896 1.0
Zr Zr52 1 0.66798397 0.56640123 0.00001104 1.0
Zr Zr53 1 0.33196746 0.73361802 0.99997177 1.0
Zr Zr54 1 0.66792494 0.66641591 0.99999547 1.0
Zr Zr55 1 0.33201739 0.83365338 0.99976348 1.0
Zr Zr56 1 0.66790183 0.76643532 0.99988976 1.0
Zr Zr57 1 0.32993647 0.93407441 0.00021218 1.0
Zr Zr58 1 0.66561529 0.86690997 0.00010335 1.0
Zr Zr59 1 0.66885930 0.96632299 0.99959760 1.0
S S60 1 0.59163806 0.01104535 0.22090202 1.0
S S61 1 0.28080859 0.07754938 0.22446267 1.0
S S62 1 0.07702914 0.05526057 0.77904218 1.0
S S63 1 0.56562372 0.11372294 0.22471826 1.0
S S64 1 0.92768124 0.04133334 0.22464838 1.0
S S65 1 0.26316418 0.17804858 0.21910587 1.0
S S66 1 0.73683582 0.02195142 0.78089413 1.0
S S67 1 0.07231876 0.15866666 0.77535162 1.0
S S68 1 0.43437628 0.08627706 0.77528174 1.0
S S69 1 0.59209938 0.21088852 0.22168589 1.0
S S70 1 0.92297086 0.14473943 0.22095782 1.0
S S71 1 0.28721928 0.27717708 0.22203880 1.0
S S72 1 0.71919141 0.12245062 0.77553733 1.0
S S73 1 0.07748664 0.25515746 0.77921186 1.0
S S74 1 0.40836194 0.18895465 0.77909798 1.0
S S75 1 0.56425790 0.31360174 0.22376351 1.0
S S76 1 0.92838972 0.24121695 0.22511232 1.0
S S77 1 0.28614321 0.37779552 0.22187024 1.0
S S78 1 0.73705478 0.22192166 0.78083700 1.0
S S79 1 0.07498345 0.35821966 0.77798195 1.0
S S80 1 0.43383460 0.28605796 0.77627791 1.0
S S81 1 0.56455905 0.41386272 0.22242007 1.0
S S82 1 0.92724188 0.34162510 0.22195192 1.0
S S83 1 0.28602003 0.47781448 0.22190803 1.0
S S84 1 0.71909074 0.32160225 0.77763296 1.0
S S85 1 0.07445503 0.45833102 0.77765263 1.0
S S86 1 0.43571718 0.38585215 0.77869663 1.0
S S87 1 0.56451905 0.51387630 0.22234869 1.0
S S88 1 0.92556810 0.44165690 0.22241988 1.0
S S89 1 0.28600881 0.57781570 0.22189932 1.0
S S90 1 0.71419669 0.42211810 0.77829481 1.0
S S91 1 0.07442668 0.55833926 0.77762532 1.0
S S92 1 0.43552093 0.48611704 0.77763757 1.0
S S93 1 0.56451356 0.61387740 0.22233310 1.0
S S94 1 0.92556145 0.54166377 0.22236226 1.0
S S95 1 0.28602000 0.67781491 0.22189681 1.0
S S96 1 0.71398000 0.52218509 0.77810319 1.0
S S97 1 0.07443855 0.65833623 0.77763774 1.0
S S98 1 0.43548644 0.58612260 0.77766690 1.0
S S99 1 0.56447907 0.71388296 0.22236243 1.0
S S100 1 0.92557332 0.64166074 0.22237468 1.0
S S101 1 0.28580331 0.77788190 0.22170519 1.0
S S102 1 0.71399119 0.62218430 0.77810068 1.0
S S103 1 0.07443190 0.75834310 0.77758012 1.0
S S104 1 0.43548095 0.68612370 0.77765131 1.0
S S105 1 0.56428282 0.81414785 0.22130337 1.0
S S106 1 0.92554497 0.74166898 0.22234737 1.0
S S107 1 0.28090926 0.87839775 0.22236704 1.0
S S108 1 0.71397997 0.72218552 0.77809197 1.0
S S109 1 0.07275812 0.85837490 0.77804808 1.0
S S110 1 0.43544095 0.78613728 0.77757993 1.0
S S111 1 0.56616540 0.91394204 0.22372209 1.0
S S112 1 0.92501655 0.84178034 0.22201805 1.0
S S113 1 0.26294522 0.97807834 0.21916300 1.0
S S114 1 0.71385679 0.82220448 0.77812976 1.0
S S115 1 0.07161028 0.95878305 0.77488768 1.0
S S116 1 0.43574210 0.88639826 0.77623649 1.0
S S117 1 0.92251336 0.94484254 0.22078814 1.0
S S118 1 0.71278072 0.92282292 0.77796120 1.0
S S119 1 0.40790062 0.98911148 0.77831411 1.0