Th2(Mo3S4)5
高熵材料 HEAMP-ID: mp-686487 · 空间群: P-1 (#2)
基础信息
化学式
Th2(Mo3S4)5
MP-ID
mp-686487
元素数
3
位点数
148
密度
6.1089
g/cm³
体积
2,766.57
ų
晶胞参数 a
6.5178
Å
晶胞参数 b
65.1021
Å
晶胞参数 c
9.2895
Å
α 角
44.59
°
β 角
88.68
°
γ 角
89.00
°
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
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.93 | 45.7052 | 100.0 | (0,1,0) |
| 3.87 | 22.8526 | 3.5 | (0,2,0) |
| 5.80 | 15.2351 | 1.6 | (0,3,0) |
| 7.74 | 11.4263 | 6.5 | (0,4,0) |
| 9.52 | 9.2870 | 6.0 | (0,5,1) |
| 9.68 | 9.1410 | 6.3 | (0,5,0) |
| 9.71 | 9.1044 | 3.8 | (0,4,1) |
| 9.72 | 9.0976 | 3.8 | (0,6,1) |
| 11.62 | 7.6175 | 2.9 | (0,6,0) |
| 12.27 | 7.2136 | 2.5 | (0,1,1) |
| 12.29 | 7.2000 | 2.5 | (0,9,1) |
| 13.58 | 6.5210 | 32.9 | (0,0,1) |
| 13.59 | 6.5161 | 32.6 | (1,0,0) |
| 13.61 | 6.5084 | 33.0 | (0,10,1) |
| 13.72 | 6.4521 | 1.6 | (1,1,0) |
| 13.73 | 6.4496 | 1.9 | (1,-1,0) |
| 15.03 | 5.8953 | 1.2 | (0,1,-1) |
| 15.06 | 5.8842 | 1.4 | (0,11,1) |
| 15.65 | 5.6639 | 1.6 | (1,4,0) |
| 15.67 | 5.6569 | 1.6 | (1,-4,0) |
| 16.44 | 5.3928 | 2.0 | (1,5,1) |
| 16.55 | 5.3557 | 1.2 | (1,6,1) |
| 16.55 | 5.3556 | 1.3 | (1,4,1) |
| 16.70 | 5.3096 | 2.2 | (1,5,0) |
能量属性
形成能/原子
-1.02561
eV/atom
能量/原子
-19.90969
eV/atom
凸包距离
0.0097
eV/atom
未修正能量
-7.9075
eV/atom
体积/原子
18.69
ų
c/a 比
1.4252
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
0.0695
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
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 · 0.541
元素家族
Metalloid-Nonmetal
溶质分数
0.459
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8563
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1191
J/mol·K
Ω 参数
2.0488
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
18.256%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3205
越小混合越稳定
VEC
5.784
价电子浓度，影响相稳定性
混合焓 ΔH_mix
5.206
kJ/mol 且负值为放热混合
熵归一化
0.7794
固溶体倾向
0
相趋势
IM
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-686487
参考引用
The crystal structure and related material properties of Th2(Mo3S4)5 were obtained from the Materials Project database (MP-ID: mp-686487, 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_Th2(Mo3S4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51781043
_cell_length_b 65.10212285
_cell_length_c 9.28944881
_cell_angle_alpha 44.59204880
_cell_angle_beta 88.67927672
_cell_angle_gamma 89.00162171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2(Mo3S4)5
_chemical_formula_sum 'Th8 Mo60 S80'
_cell_volume 2766.56987615
_cell_formula_units_Z 4
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
Th Th0 1 0.00000000 0.10000000 0.00000000 1.0
Th Th1 1 0.99859927 0.39927304 0.00422652 1.0
Th Th2 1 0.99993995 0.49991401 0.00046833 1.0
Th Th3 1 0.00006005 0.70008599 0.99953167 1.0
Th Th4 1 0.00140073 0.80072696 0.99577348 1.0
Th Th5 1 0.00043450 0.90093301 0.99505364 1.0
Th Th6 1 0.99956550 0.29906699 0.00494636 1.0
Th Th7 1 0.00000000 0.60000000 0.00000000 1.0
Mo Mo8 1 0.21257671 0.08465680 0.56493610 1.0
Mo Mo9 1 0.22517509 0.18581772 0.56051535 1.0
Mo Mo10 1 0.22371745 0.28554051 0.56156180 1.0
Mo Mo11 1 0.22432471 0.38595444 0.56164175 1.0
Mo Mo12 1 0.22446655 0.48596995 0.56159599 1.0
Mo Mo13 1 0.22444178 0.58593371 0.56188052 1.0
Mo Mo14 1 0.22454318 0.68589127 0.56216590 1.0
Mo Mo15 1 0.22454535 0.78584456 0.56243421 1.0
Mo Mo16 1 0.22247061 0.88551343 0.56414361 1.0
Mo Mo17 1 0.41367297 0.03409012 0.21938691 1.0
Mo Mo18 1 0.22524128 0.98596394 0.56018566 1.0
Mo Mo19 1 0.41980048 0.13374651 0.22330279 1.0
Mo Mo20 1 0.44491249 0.01974865 0.58044742 1.0
Mo Mo21 1 0.41497687 0.23401912 0.21903802 1.0
Mo Mo22 1 0.43438003 0.11913096 0.58498557 1.0
Mo Mo23 1 0.42145129 0.33373875 0.22456720 1.0
Mo Mo24 1 0.44440093 0.21938753 0.58177019 1.0
Mo Mo25 1 0.42108734 0.43380972 0.22441522 1.0
Mo Mo26 1 0.43801156 0.31964681 0.57900188 1.0
Mo Mo27 1 0.42128168 0.53379829 0.22442172 1.0
Mo Mo28 1 0.43797604 0.41974810 0.57842922 1.0
Mo Mo29 1 0.42130316 0.63375286 0.22465830 1.0
Mo Mo30 1 0.43804729 0.51977356 0.57818628 1.0
Mo Mo31 1 0.42112809 0.73371175 0.22490695 1.0
Mo Mo32 1 0.43799879 0.61973100 0.57836029 1.0
Mo Mo33 1 0.56561997 0.08086904 0.41501443 1.0
Mo Mo34 1 0.42049141 0.83369935 0.22524991 1.0
Mo Mo35 1 0.43789743 0.71968156 0.57852134 1.0
Mo Mo36 1 0.55508751 0.18025135 0.41955258 1.0
Mo Mo37 1 0.41693178 0.93393629 0.22448524 1.0
Mo Mo38 1 0.58019952 0.06625349 0.77669721 1.0
Mo Mo39 1 0.43812362 0.81963312 0.57921213 1.0
Mo Mo40 1 0.56760996 0.28048256 0.41893141 1.0
Mo Mo41 1 0.58632703 0.16590988 0.78061309 1.0
Mo Mo42 1 0.43239004 0.91951744 0.58106859 1.0
Mo Mo43 1 0.56187638 0.38036688 0.42078787 1.0
Mo Mo44 1 0.58306822 0.26606371 0.77551476 1.0
Mo Mo45 1 0.56210257 0.48031844 0.42147866 1.0
Mo Mo46 1 0.57950859 0.36630065 0.77475009 1.0
Mo Mo47 1 0.56200121 0.58026900 0.42163971 1.0
Mo Mo48 1 0.57887191 0.46628825 0.77509305 1.0
Mo Mo49 1 0.56195271 0.68022644 0.42181372 1.0
Mo Mo50 1 0.57869684 0.56624714 0.77534170 1.0
Mo Mo51 1 0.56202396 0.78025190 0.42157078 1.0
Mo Mo52 1 0.57871832 0.66620171 0.77557828 1.0
Mo Mo53 1 0.56198844 0.88035319 0.42099812 1.0
Mo Mo54 1 0.57891266 0.76619028 0.77558478 1.0
Mo Mo55 1 0.55559907 0.98061247 0.41822981 1.0
Mo Mo56 1 0.57854871 0.86626125 0.77543280 1.0
Mo Mo57 1 0.77482491 0.01418228 0.43948465 1.0
Mo Mo58 1 0.58502313 0.96598088 0.78096198 1.0
Mo Mo59 1 0.78742329 0.11534320 0.43506390 1.0
Mo Mo60 1 0.77475872 0.21403606 0.43981434 1.0
Mo Mo61 1 0.77752939 0.31448657 0.43585639 1.0
Mo Mo62 1 0.77545465 0.41415544 0.43756579 1.0
Mo Mo63 1 0.77545682 0.51410873 0.43783410 1.0
Mo Mo64 1 0.77555822 0.61406629 0.43811948 1.0
Mo Mo65 1 0.77553345 0.71403005 0.43840401 1.0
Mo Mo66 1 0.77567529 0.81404556 0.43835825 1.0
Mo Mo67 1 0.77628255 0.91445949 0.43843820 1.0
S S68 1 0.12634653 0.03823093 0.37615100 1.0
S S69 1 0.13111576 0.13539881 0.38005834 1.0
S S70 1 0.12670135 0.23795676 0.37656509 1.0
S S71 1 0.12796475 0.33852477 0.36882660 1.0
S S72 1 0.12752548 0.43850887 0.36842156 1.0
S S73 1 0.12754315 0.53855252 0.36801497 1.0
S S74 1 0.12754758 0.63853986 0.36790227 1.0
S S75 1 0.24041498 0.09950844 0.24242923 1.0
S S76 1 0.12751021 0.73855202 0.36770068 1.0
S S77 1 0.23487358 0.20076530 0.23410096 1.0
S S78 1 0.23781752 0.07485622 0.87512666 1.0
S S79 1 0.12755187 0.83844472 0.36890988 1.0
S S80 1 0.24218280 0.29979175 0.24193583 1.0
S S81 1 0.26541773 0.17474129 0.87408283 1.0
S S82 1 0.12551500 0.93655865 0.37546837 1.0
S S83 1 0.24085225 0.40011704 0.24101555 1.0
S S84 1 0.24426515 0.27580838 0.87058441 1.0
S S85 1 0.24131968 0.50003337 0.24123244 1.0
S S86 1 0.24746819 0.37592723 0.87198987 1.0
S S87 1 0.24133178 0.59996030 0.24163030 1.0
S S88 1 0.24715473 0.47602519 0.87156603 1.0
S S89 1 0.24125720 0.69988450 0.24201027 1.0
S S90 1 0.24706230 0.57600536 0.87172943 1.0
S S91 1 0.38348478 0.03882332 0.73918096 1.0
S S92 1 0.24132947 0.79982115 0.24237595 1.0
S S93 1 0.24704740 0.67595429 0.87200612 1.0
S S94 1 0.37190256 0.13719490 0.75527888 1.0
S S95 1 0.24183906 0.89959173 0.24294341 1.0
S S96 1 0.24691240 0.77588618 0.87218734 1.0
S S97 1 0.37950657 0.23864223 0.74036778 1.0
S S98 1 0.23578116 0.00073610 0.23419222 1.0
S S99 1 0.24478008 0.87528560 0.87552671 1.0
S S100 1 0.36855768 0.33748188 0.75266328 1.0
S S101 1 0.26443964 0.97501243 0.87257223 1.0
S S102 1 0.36775948 0.43746588 0.75309306 1.0
S S103 1 0.36808666 0.53743019 0.75323517 1.0
S S104 1 0.36845621 0.63738254 0.75340994 1.0
S S105 1 0.36888484 0.73736701 0.75342241 1.0
S S106 1 0.37152743 0.83709422 0.75420562 1.0
S S107 1 0.37142836 0.93729110 0.75655800 1.0
S S108 1 0.62809744 0.06280510 0.24472112 1.0
S S109 1 0.61651522 0.16117668 0.26081904 1.0
S S110 1 0.62857164 0.26270890 0.24344200 1.0
S S111 1 0.62847257 0.36290578 0.24579438 1.0
S S112 1 0.63111516 0.46263299 0.24657759 1.0
S S113 1 0.63154379 0.56261746 0.24659006 1.0
S S114 1 0.73458227 0.02525871 0.12591717 1.0
S S115 1 0.63191334 0.66256981 0.24676483 1.0
S S116 1 0.76218248 0.12514378 0.12487334 1.0
S S117 1 0.76512642 0.99923470 0.76589904 1.0
S S118 1 0.63224052 0.76253412 0.24690694 1.0
S S119 1 0.73556036 0.22498757 0.12742777 1.0
S S120 1 0.75958502 0.10049156 0.75757077 1.0
S S121 1 0.63144232 0.86251812 0.24733672 1.0
S S122 1 0.75521992 0.32471440 0.12447329 1.0
S S123 1 0.76421884 0.19926390 0.76580778 1.0
S S124 1 0.62049343 0.96135777 0.25963222 1.0
S S125 1 0.75308760 0.42411382 0.12781266 1.0
S S126 1 0.75816094 0.30040827 0.75705659 1.0
S S127 1 0.75295260 0.52404571 0.12799388 1.0
S S128 1 0.75867053 0.40017885 0.75762405 1.0
S S129 1 0.75293770 0.62399464 0.12827057 1.0
S S130 1 0.75874280 0.50011550 0.75798973 1.0
S S131 1 0.75284527 0.72397481 0.12843397 1.0
S S132 1 0.75866822 0.60003970 0.75836970 1.0
S S133 1 0.86888424 0.06460119 0.61994166 1.0
S S134 1 0.75253181 0.82407277 0.12801013 1.0
S S135 1 0.75868032 0.69996663 0.75876756 1.0
S S136 1 0.87365347 0.16176907 0.62384900 1.0
S S137 1 0.75573485 0.92419162 0.12941559 1.0
S S138 1 0.75914775 0.79988296 0.75898445 1.0
S S139 1 0.87448500 0.26344135 0.62453163 1.0
S S140 1 0.75781720 0.90020825 0.75806417 1.0
S S141 1 0.87244813 0.36155528 0.63109012 1.0
S S142 1 0.87248979 0.46144798 0.63229932 1.0
S S143 1 0.87245242 0.56146014 0.63209773 1.0
S S144 1 0.87245685 0.66144748 0.63198503 1.0
S S145 1 0.87247452 0.76149113 0.63157844 1.0
S S146 1 0.87203525 0.86147523 0.63117340 1.0
S S147 1 0.87329865 0.96204324 0.62343491 1.0
