La8Nb7S22
传统材料 TRAMP-ID: mp-28507 · 空间群: Ccc2 (#37)
基础信息
化学式
La8Nb7S22
MP-ID
mp-28507
元素数
3
位点数
74
密度
5.2188
g/cm³
体积
1,569.93
ų
晶胞参数 a
16.3911
Å
晶胞参数 b
16.3911
Å
晶胞参数 c
5.8438
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.69
°
空间群
Ccc2
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-2.05505
eV/atom
能量/原子
-7.49342
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-17.8859
eV/atom
体积/原子
21.22
ų
c/a 比
0.3565
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
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.595
元素家族
N/A
溶质分数
0.405
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.571
家族
S-rich Multi-Component
基质元素
S · 0.595
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-28507
参考引用
The crystal structure and related material properties of La8Nb7S22 were obtained from the Materials Project database (MP-ID: mp-28507, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_La8Nb7S22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.39108437
_cell_length_b 16.39108437
_cell_length_c 5.84382450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.68789976
_symmetry_Int_Tables_number 1
_chemical_formula_structural La8Nb7S22
_chemical_formula_sum 'La16 Nb14 S44'
_cell_volume 1569.93342030
_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
La La0 1 0.86013033 0.98632543 0.92023129 1.0
La La1 1 0.13986967 0.01367457 0.92023129 1.0
La La2 1 0.01367457 0.13986967 0.42023129 1.0
La La3 1 0.98632543 0.86013033 0.42023129 1.0
La La4 1 0.73470167 0.10940363 0.43934927 1.0
La La5 1 0.26529833 0.89059637 0.43934927 1.0
La La6 1 0.89059637 0.26529833 0.93934927 1.0
La La7 1 0.10940363 0.73470167 0.93934927 1.0
La La8 1 0.61002042 0.23567405 0.91116577 1.0
La La9 1 0.38997958 0.76432595 0.91116577 1.0
La La10 1 0.76432595 0.38997958 0.41116577 1.0
La La11 1 0.23567405 0.61002042 0.41116577 1.0
La La12 1 0.48404869 0.36105240 0.43152652 1.0
La La13 1 0.51595131 0.63894760 0.43152652 1.0
La La14 1 0.63894760 0.51595131 0.93152652 1.0
La La15 1 0.36105240 0.48404869 0.93152652 1.0
Nb Nb16 1 0.50000000 -0.00000000 0.99908116 1.0
Nb Nb17 1 -0.00000000 0.50000000 0.49908116 1.0
Nb Nb18 1 0.42857250 0.07035536 0.50170502 1.0
Nb Nb19 1 0.57142750 0.92964464 0.50170502 1.0
Nb Nb20 1 0.92964464 0.57142750 0.00170502 1.0
Nb Nb21 1 0.07035536 0.42857250 0.00170502 1.0
Nb Nb22 1 0.35567801 0.14312559 0.99954269 1.0
Nb Nb23 1 0.64432199 0.85687441 0.99954269 1.0
Nb Nb24 1 0.85687441 0.64432199 0.49954269 1.0
Nb Nb25 1 0.14312559 0.35567801 0.49954269 1.0
Nb Nb26 1 0.28718524 0.21336674 0.50073899 1.0
Nb Nb27 1 0.71281476 0.78663326 0.50073899 1.0
Nb Nb28 1 0.78663326 0.71281476 0.00073899 1.0
Nb Nb29 1 0.21336674 0.28718524 0.00073899 1.0
S S30 1 0.56904562 0.07098558 0.66772741 1.0
S S31 1 0.43095438 0.92901442 0.66772741 1.0
S S32 1 0.92901442 0.43095438 0.16772741 1.0
S S33 1 0.07098558 0.56904562 0.16772741 1.0
S S34 1 0.36048149 0.00392060 0.16850340 1.0
S S35 1 0.63951851 0.99607940 0.16850340 1.0
S S36 1 0.99607940 0.63951851 0.66850340 1.0
S S37 1 0.00392060 0.36048149 0.66850340 1.0
S S38 1 0.49429424 0.13926021 0.17063818 1.0
S S39 1 0.50570576 0.86073979 0.17063818 1.0
S S40 1 0.86073979 0.50570576 0.67063818 1.0
S S41 1 0.13926021 0.49429424 0.67063818 1.0
S S42 1 0.28801778 0.07229235 0.66684116 1.0
S S43 1 0.71198222 0.92770765 0.66684116 1.0
S S44 1 0.92770765 0.71198222 0.16684116 1.0
S S45 1 0.07229235 0.28801778 0.16684116 1.0
S S46 1 0.42853635 0.20974896 0.66954224 1.0
S S47 1 0.57146365 0.79025104 0.66954224 1.0
S S48 1 0.79025104 0.57146365 0.16954224 1.0
S S49 1 0.20974896 0.42853635 0.16954224 1.0
S S50 1 0.21522488 0.14851913 0.17036002 1.0
S S51 1 0.78477512 0.85148087 0.17036002 1.0
S S52 1 0.85148087 0.78477512 0.67036002 1.0
S S53 1 0.14851913 0.21522488 0.67036002 1.0
S S54 1 0.35303509 0.28364586 0.16753864 1.0
S S55 1 0.64696491 0.71635414 0.16753864 1.0
S S56 1 0.71635414 0.64696491 0.66753864 1.0
S S57 1 0.28364586 0.35303509 0.66753864 1.0
S S58 1 0.88803795 0.01293017 0.42176999 1.0
S S59 1 0.11196205 0.98706983 0.42176999 1.0
S S60 1 0.38807630 0.51314935 0.42627713 1.0
S S61 1 0.61192370 0.48685065 0.42627713 1.0
S S62 1 0.48685065 0.61192370 0.92627713 1.0
S S63 1 0.51314935 0.38807630 0.92627713 1.0
S S64 1 0.26343216 0.63741771 0.91772688 1.0
S S65 1 0.73656784 0.36258229 0.91772688 1.0
S S66 1 0.36258229 0.73656784 0.41772688 1.0
S S67 1 0.63741771 0.26343216 0.41772688 1.0
S S68 1 0.13867737 0.76288945 0.42987633 1.0
S S69 1 0.86132263 0.23711055 0.42987633 1.0
S S70 1 0.23711055 0.86132263 0.92987633 1.0
S S71 1 0.76288945 0.13867737 0.92987633 1.0
S S72 1 0.01293017 0.88803795 0.92176999 1.0
S S73 1 0.98706983 0.11196205 0.92176999 1.0