基础信息
化学式
Li2Mo4O13
MP-ID
mp-816836
元素数
3
位点数
57
密度
3.7705
g/cm³
体积
800.18
ų
晶胞参数 a
8.3486
Å
晶胞参数 b
8.7457
Å
晶胞参数 c
11.8885
Å
α 角
110.82
°
β 角
94.34
°
γ 角
96.34
°
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 |
|---|---|---|---|
| 8.02 | 11.0266 | 31.8 | (0,0,1) |
| 10.94 | 8.0882 | 68.1 | (0,1,-1) |
| 10.94 | 8.0852 | 8.7 | (0,1,0) |
| 12.60 | 7.0274 | 8.8 | (1,0,-1) |
| 14.18 | 6.2475 | 2.8 | (1,-1,0) |
| 14.20 | 6.2378 | 2.1 | (1,0,1) |
| 14.91 | 5.9408 | 22.7 | (1,-1,1) |
| 15.78 | 5.6144 | 9.2 | (0,1,-2) |
| 15.79 | 5.6132 | 10.1 | (1,1,-1) |
| 15.79 | 5.6114 | 32.2 | (0,1,1) |
| 16.08 | 5.5133 | 25.6 | (0,0,2) |
| 16.46 | 5.3858 | 7.5 | (1,1,0) |
| 17.59 | 5.0408 | 3.9 | (1,-1,-1) |
| 20.43 | 4.3461 | 35.0 | (0,2,-1) |
| 20.47 | 4.3397 | 4.6 | (1,0,2) |
| 21.59 | 4.1169 | 8.5 | (2,0,0) |
| 21.98 | 4.0441 | 39.6 | (0,2,-2) |
| 22.09 | 4.0234 | 1.6 | (2,0,-1) |
| 22.60 | 3.9341 | 10.1 | (0,1,-3) |
| 22.61 | 3.9324 | 1.8 | (0,1,2) |
| 22.75 | 3.9090 | 27.6 | (2,-1,0) |
| 23.46 | 3.7921 | 11.2 | (1,-1,-2) |
| 23.69 | 3.7560 | 1.2 | (2,-1,1) |
| 23.99 | 3.7094 | 8.6 | (2,0,1) |
能量属性
形成能/原子
1.49564
eV/atom
能量/原子
-4.37404
eV/atom
凸包距离
3.5487
eV/atom
未修正能量
-3.2299
eV/atom
体积/原子
14.04
ų
c/a 比
1.4240
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
17.9454
μB
磁有序
FiM
磁性位点数
23
磁化强度/体积
0.022430
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
O · 0.684
元素家族
N/A
溶质分数
0.316
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.446
家族
O-rich Multi-Component
基质元素
O · 0.684
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-816836
参考引用
The crystal structure and related material properties of Li2Mo4O13 were obtained from the Materials Project database (MP-ID: mp-816836, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Li2Mo4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34863700
_cell_length_b 8.74569020
_cell_length_c 11.88847051
_cell_angle_alpha 110.82277643
_cell_angle_beta 94.33942232
_cell_angle_gamma 96.34139199
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mo4O13
_chemical_formula_sum 'Li6 Mo12 O39'
_cell_volume 800.17676918
_cell_formula_units_Z 3
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 0.69196400 0.28567200 0.37506100 1.0
Li Li1 1 0.30803600 0.71432800 0.62493900 1.0
Li Li2 1 0.70727200 0.49830400 0.98974700 1.0
Li Li3 1 0.29272800 0.50169600 0.01025300 1.0
Li Li4 1 0.89563200 0.75132000 0.62982100 1.0
Li Li5 1 0.10436800 0.24868000 0.37017900 1.0
Mo Mo6 1 0.02968300 0.76335800 0.03721500 1.0
Mo Mo7 1 0.97031700 0.23664200 0.96278500 1.0
Mo Mo8 1 0.63275800 0.78321800 0.03581300 1.0
Mo Mo9 1 0.36724200 0.21678200 0.96418700 1.0
Mo Mo10 1 0.77406400 0.94632900 0.36509900 1.0
Mo Mo11 1 0.22593600 0.05367100 0.63490100 1.0
Mo Mo12 1 0.37749600 0.97210200 0.36178400 1.0
Mo Mo13 1 0.62250400 0.02789800 0.63821600 1.0
Mo Mo14 1 0.58273100 0.39727200 0.63756400 1.0
Mo Mo15 1 0.41726900 0.60272800 0.36243600 1.0
Mo Mo16 1 0.97290100 0.38141900 0.63622600 1.0
Mo Mo17 1 0.02709900 0.61858100 0.36377400 1.0
O O18 1 0.93565800 0.46792100 0.80530400 1.0
O O19 1 0.06434200 0.53207900 0.19469600 1.0
O O20 1 0.98107100 0.12696900 0.79043700 1.0
O O21 1 0.01892900 0.87303100 0.20956300 1.0
O O22 1 0.88962500 0.43340600 0.38017100 1.0
O O23 1 0.11037500 0.56659400 0.61982900 1.0
O O24 1 0.50000000 0.00000000 0.00000000 1.0
O O25 1 0.49192100 0.68172300 0.99719200 1.0
O O26 1 0.50807900 0.31827700 0.00280800 1.0
O O27 1 0.40308700 0.95869200 0.61564100 1.0
O O28 1 0.59691300 0.04130800 0.38435900 1.0
O O29 1 0.43921900 0.26375100 0.60233200 1.0
O O30 1 0.56078100 0.73624900 0.39766800 1.0
O O31 1 0.45292400 0.61938200 0.58218200 1.0
O O32 1 0.54707600 0.38061800 0.41781800 1.0
O O33 1 0.39409700 0.82160400 0.20710000 1.0
O O34 1 0.60590300 0.17839600 0.79290000 1.0
O O35 1 0.34083800 0.21127400 0.20576000 1.0
O O36 1 0.65916200 0.78872600 0.79424000 1.0
O O37 1 0.34598400 0.44765200 0.80747200 1.0
O O38 1 0.65401600 0.55234800 0.19252800 1.0
O O39 1 0.24040000 0.83997900 0.78904100 1.0
O O40 1 0.75960000 0.16002100 0.21095900 1.0
O O41 1 0.21478400 0.42332200 0.40771300 1.0
O O42 1 0.78521600 0.57667800 0.59228700 1.0
O O43 1 0.25891900 0.73287800 0.38984200 1.0
O O44 1 0.74108100 0.26712200 0.61015800 1.0
O O45 1 0.26633800 0.03430700 0.41301100 1.0
O O46 1 0.73366200 0.96569300 0.58698900 1.0
O O47 1 0.15174500 0.01693100 0.99084900 1.0
O O48 1 0.84825500 0.98306900 0.00915100 1.0
O O49 1 0.18921500 0.29446000 0.99410100 1.0
O O50 1 0.81078500 0.70554000 0.00589900 1.0
O O51 1 0.13695300 0.67575600 0.99788200 1.0
O O52 1 0.86304700 0.32424400 0.00211800 1.0
O O53 1 0.08350100 0.95139800 0.59723100 1.0
O O54 1 0.91649900 0.04860200 0.40276900 1.0
O O55 1 0.08720200 0.29757300 0.58326600 1.0
O O56 1 0.91279800 0.70242700 0.41673400 1.0
