基础信息
化学式
Li5Mo15S19
MP-ID
mp-1198026
元素数
3
位点数
78
密度
4.7013
g/cm³
体积
1,471.48
ų
晶胞参数 a
9.4604
Å
晶胞参数 b
9.4609
Å
晶胞参数 c
18.9770
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.96
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 9.32 | 9.4885 | 8.5 | (0,0,0,2) |
| 10.79 | 8.1963 | 5.4 | (0,1,-1,0) |
| 10.79 | 8.1959 | 5.5 | (1,0,-1,0) |
| 10.80 | 8.1917 | 5.6 | (1,-1,0,0) |
| 11.76 | 7.5245 | 100.0 | (0,1,-1,1) |
| 11.76 | 7.5242 | 99.4 | (1,0,-1,1) |
| 11.77 | 7.5209 | 99.8 | (1,-1,0,1) |
| 14.28 | 6.2026 | 41.1 | (0,1,-1,2) |
| 14.28 | 6.2024 | 41.2 | (1,0,-1,2) |
| 14.28 | 6.2006 | 41.4 | (1,-1,0,2) |
| 18.70 | 4.7442 | 5.4 | (0,0,0,4) |
| 18.75 | 4.7329 | 2.8 | (1,1,-2,0) |
| 18.76 | 4.7304 | 2.8 | (1,-2,1,0) |
| 18.76 | 4.7302 | 2.8 | (2,-1,-1,0) |
| 21.64 | 4.1060 | 1.4 | (0,1,-1,4) |
| 21.64 | 4.1060 | 1.4 | (1,0,-1,4) |
| 21.65 | 4.1054 | 1.4 | (1,-1,0,4) |
| 23.65 | 3.7622 | 1.5 | (0,2,-2,2) |
| 23.65 | 3.7621 | 1.4 | (2,0,-2,2) |
| 23.66 | 3.7605 | 1.4 | (2,-2,0,2) |
| 28.22 | 3.1628 | 8.2 | (0,0,0,6) |
| 29.20 | 3.0579 | 3.2 | (1,2,-3,1) |
| 29.22 | 3.0566 | 3.2 | (3,-1,-2,1) |
| 29.22 | 3.0561 | 3.2 | (2,-3,1,1) |
能量属性
形成能/原子
-1.03583
eV/atom
能量/原子
-7.46762
eV/atom
凸包距离
0.0408
eV/atom
未修正能量
-7.2226
eV/atom
体积/原子
18.87
ų
c/a 比
2.0059
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
0.6553
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000450
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 · 0.487
元素家族
N/A
溶质分数
0.513
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.496
家族
S-rich Multi-Component
基质元素
S · 0.487
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-1198026
参考引用
The crystal structure and related material properties of Li5Mo15S19 were obtained from the Materials Project database (MP-ID: mp-1198026, 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_Li5Mo15S19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46041542
_cell_length_b 9.46089060
_cell_length_c 18.97695391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96435271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mo15S19
_chemical_formula_sum 'Li10 Mo30 S38'
_cell_volume 1471.48300856
_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
Li Li0 1 0.66645822 0.33327499 0.59339401 1.0
Li Li1 1 0.33354178 0.66672501 0.09339401 1.0
Li Li2 1 0.33354178 0.66672501 0.40660599 1.0
Li Li3 1 0.66645822 0.33327499 0.90660599 1.0
Li Li4 1 0.84083507 0.78462648 0.75000000 1.0
Li Li5 1 0.21532897 0.05624852 0.75000000 1.0
Li Li6 1 0.94374761 0.15909180 0.75000000 1.0
Li Li7 1 0.15916493 0.21537352 0.25000000 1.0
Li Li8 1 0.78467103 0.94375148 0.25000000 1.0
Li Li9 1 0.05625239 0.84090820 0.25000000 1.0
Mo Mo10 1 0.15771652 0.98640539 0.55849682 1.0
Mo Mo11 1 0.01370271 0.17176397 0.55866380 1.0
Mo Mo12 1 0.82777823 0.84103523 0.55889726 1.0
Mo Mo13 1 0.84228348 0.01359461 0.05849682 1.0
Mo Mo14 1 0.98629729 0.82823603 0.05866380 1.0
Mo Mo15 1 0.17222177 0.15896477 0.05889726 1.0
Mo Mo16 1 0.84228348 0.01359461 0.44150318 1.0
Mo Mo17 1 0.98629729 0.82823603 0.44133620 1.0
Mo Mo18 1 0.17222177 0.15896477 0.44110274 1.0
Mo Mo19 1 0.15771652 0.98640539 0.94150318 1.0
Mo Mo20 1 0.01370271 0.17176397 0.94133620 1.0
Mo Mo21 1 0.82777823 0.84103523 0.94110274 1.0
Mo Mo22 1 0.18439557 0.68981243 0.63095052 1.0
Mo Mo23 1 0.31011297 0.49455323 0.63099430 1.0
Mo Mo24 1 0.50531884 0.81546095 0.63097069 1.0
Mo Mo25 1 0.81560443 0.31018757 0.13095052 1.0
Mo Mo26 1 0.68988703 0.50544677 0.13099430 1.0
Mo Mo27 1 0.49468116 0.18453905 0.13097069 1.0
Mo Mo28 1 0.81560443 0.31018757 0.36904948 1.0
Mo Mo29 1 0.68988703 0.50544677 0.36900570 1.0
Mo Mo30 1 0.49468116 0.18453905 0.36902931 1.0
Mo Mo31 1 0.18439557 0.68981243 0.86904948 1.0
Mo Mo32 1 0.31011297 0.49455323 0.86900570 1.0
Mo Mo33 1 0.50531884 0.81546095 0.86902931 1.0
Mo Mo34 1 0.35490334 0.84178548 0.75000000 1.0
Mo Mo35 1 0.15796733 0.51306117 0.75000000 1.0
Mo Mo36 1 0.48661703 0.64486933 0.75000000 1.0
Mo Mo37 1 0.64509666 0.15821452 0.25000000 1.0
Mo Mo38 1 0.84203267 0.48693883 0.25000000 1.0
Mo Mo39 1 0.51338297 0.35513067 0.25000000 1.0
S S40 1 0.99952957 0.99974702 0.65870200 1.0
S S41 1 0.00047043 0.00025298 0.15870200 1.0
S S42 1 0.00047043 0.00025298 0.34129800 1.0
S S43 1 0.99952957 0.99974702 0.84129800 1.0
S S44 1 0.66665871 0.33338452 0.03259344 1.0
S S45 1 0.33334129 0.66661548 0.53259344 1.0
S S46 1 0.33334129 0.66661548 0.96740656 1.0
S S47 1 0.66665871 0.33338452 0.46740656 1.0
S S48 1 0.05540724 0.70719632 0.75000000 1.0
S S49 1 0.29287617 0.34826958 0.75000000 1.0
S S50 1 0.65156135 0.94449673 0.75000000 1.0
S S51 1 0.94459276 0.29280368 0.25000000 1.0
S S52 1 0.70712383 0.65173042 0.25000000 1.0
S S53 1 0.34843865 0.05550327 0.25000000 1.0
S S54 1 0.96839719 0.68461533 0.55091119 1.0
S S55 1 0.31515955 0.28423932 0.55063076 1.0
S S56 1 0.71630006 0.03072745 0.55116081 1.0
S S57 1 0.03160281 0.31538467 0.05091119 1.0
S S58 1 0.68484045 0.71576068 0.05063076 1.0
S S59 1 0.28369994 0.96927255 0.05116081 1.0
S S60 1 0.03160281 0.31538467 0.44908881 1.0
S S61 1 0.68484045 0.71576068 0.44936924 1.0
S S62 1 0.28369994 0.96927255 0.44883919 1.0
S S63 1 0.96839719 0.68461533 0.94908881 1.0
S S64 1 0.31515955 0.28423932 0.94936924 1.0
S S65 1 0.71630006 0.03072745 0.94883919 1.0
S S66 1 0.38081325 0.99441441 0.64022009 1.0
S S67 1 0.00551419 0.38660996 0.64024108 1.0
S S68 1 0.61325802 0.61861467 0.64027320 1.0
S S69 1 0.61918675 0.00558559 0.14022009 1.0
S S70 1 0.99448581 0.61339004 0.14024108 1.0
S S71 1 0.38674198 0.38138533 0.14027320 1.0
S S72 1 0.61918675 0.00558559 0.35977991 1.0
S S73 1 0.99448581 0.61339004 0.35975892 1.0
S S74 1 0.38674198 0.38138533 0.35972680 1.0
S S75 1 0.38081325 0.99441441 0.85977991 1.0
S S76 1 0.00551419 0.38660996 0.85975892 1.0
S S77 1 0.61325802 0.61861467 0.85972680 1.0
