La8Sb2Se15
Alexandria ALEXAlex-ID: agm005286498 · 空间群: I4_1cd (#110)
基础信息
化学式
La8Sb2Se15
Alex-ID
agm005286498
元素数
3
位点数
100
空间群
I4_1cd (#110)
晶系
tetragonal
体积
2,899.93
ų
晶胞参数 a
15.7512
Å
晶胞参数 b
15.7512
Å
晶胞参数 c
15.7512
Å
α 角
96.69
°
β 角
116.22
°
γ 角
116.22
°
组成
元素组成（原子分数）
组成信息
化学式
La8Sb2Se15
La
32.00 · 32.0%
Sb
8.00 · 8.0%
Se
60.00 · 60.0%
能量与稳定性
凸包上方能量
0.0069
eV/atom
形成能
-1.6827
eV/atom
校正后总能量
-568.3621
eV
原始总能量
-568.3621
eV
电子结构
间接带隙
1.5364
eV
直接带隙
1.5364
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB
其他信息
原型 ID
A2B8C15_4_spg110
分解产物
Sb2Se3 La2Se3
计算时间
2023-05-04 23:00:02.756601
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286498).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm005286498
data_agm005286498
_cell_length_a 15.75122
_cell_length_b 15.75122
_cell_length_c 15.75122
_cell_angle_alpha 96.68937
_cell_angle_beta 116.21602
_cell_angle_gamma 116.21602
_cell_volume 2899.93148
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.63141 0.46965 0.79842 1.00000
La2 La 0.36859 0.16701 0.83824 1.00000
La3 La 0.17124 0.58824 0.71965 1.00000
La4 La 0.67124 0.96965 0.33824 1.00000
La5 La 0.82876 0.54842 0.41701 1.00000
La6 La 0.32876 0.66701 0.29842 1.00000
La7 La 0.86859 0.08824 0.91701 1.00000
La8 La 0.13141 0.04842 0.21965 1.00000
La9 La 0.82610 0.78205 0.91697 1.00000
La10 La 0.17390 0.09087 0.95595 1.00000
La11 La 0.36508 0.70595 0.03205 1.00000
La12 La 0.86508 0.28205 0.45595 1.00000
La13 La 0.63492 0.66697 0.34087 1.00000
La14 La 0.13492 0.59087 0.41697 1.00000
La15 La 0.67390 0.20595 0.84087 1.00000
La16 La 0.32610 0.16697 0.53205 1.00000
La17 La 0.34550 0.45844 0.52794 1.00000
La18 La 0.65450 0.18244 0.11294 1.00000
La19 La 0.43050 0.86294 0.70844 1.00000
La20 La 0.93050 0.95844 0.61294 1.00000
La21 La 0.56950 0.27794 0.43244 1.00000
La22 La 0.06950 0.68244 0.02794 1.00000
La23 La 0.15450 0.36294 0.93244 1.00000
La24 La 0.84550 0.77794 0.20844 1.00000
La25 La 0.70609 0.60202 0.60743 1.00000
La26 La 0.29391 0.90134 0.89593 1.00000
La27 La 0.49459 0.64593 0.85202 1.00000
La28 La 0.99459 0.10202 0.39593 1.00000
La29 La 0.50541 0.35743 0.15134 1.00000
La30 La 0.00541 0.40134 0.10743 1.00000
La31 La 0.79391 0.14593 0.65134 1.00000
La32 La 0.20609 0.85743 0.35202 1.00000
Sb1 Sb 0.61301 0.79964 0.61782 1.00000
Sb2 Sb 0.38699 0.00481 0.18662 1.00000
Sb3 Sb 0.68181 0.93662 0.04964 1.00000
Sb4 Sb 0.18181 0.29964 0.68662 1.00000
Sb5 Sb 0.31819 0.36782 0.25481 1.00000
Sb6 Sb 0.81819 0.50481 0.11782 1.00000
Sb7 Sb 0.88699 0.43662 0.75481 1.00000
Sb8 Sb 0.11301 0.86782 0.54964 1.00000
Se1 Se 0.58733 0.62542 0.71741 1.00000
Se2 Se 0.41267 0.13008 0.03809 1.00000
Se3 Se 0.40802 0.78809 0.87542 1.00000
Se4 Se 0.90802 0.12542 0.53809 1.00000
Se5 Se 0.59198 0.46741 0.38008 1.00000
Se6 Se 0.09198 0.63008 0.21741 1.00000
Se7 Se 0.91267 0.28809 0.88008 1.00000
Se8 Se 0.08733 0.96741 0.37542 1.00000
Se9 Se 0.51092 0.62753 0.45997 1.00000
Se10 Se 0.48908 0.94905 0.11661 1.00000
Se11 Se 0.66756 0.86661 0.87753 1.00000
Se12 Se 0.16756 0.12753 0.61661 1.00000
Se13 Se 0.33244 0.20997 0.19905 1.00000
Se14 Se 0.83244 0.44905 0.95997 1.00000
Se15 Se 0.98908 0.36661 0.69905 1.00000
Se16 Se 0.01092 0.70997 0.37753 1.00000
Se17 Se 0.19988 0.47255 0.32711 1.00000
Se18 Se 0.80012 0.12723 0.27267 1.00000
Se19 Se 0.64544 0.02267 0.72255 1.00000
Se20 Se 0.14544 0.97255 0.77267 1.00000
Se21 Se 0.35456 0.07711 0.37723 1.00000
Se22 Se 0.85456 0.62723 0.82711 1.00000
Se23 Se 0.30012 0.52267 0.87723 1.00000
Se24 Se 0.69988 0.57711 0.22255 1.00000
Se25 Se 0.81794 0.83539 0.72639 1.00000
Se26 Se 0.18206 0.90845 0.01745 1.00000
Se27 Se 0.60900 0.76745 0.08539 1.00000
Se28 Se 0.10900 0.33539 0.51745 1.00000
Se29 Se 0.39100 0.47639 0.15845 1.00000
Se30 Se 0.89100 0.40845 0.22639 1.00000
Se31 Se 0.68206 0.26745 0.65845 1.00000
Se32 Se 0.31794 0.97639 0.58539 1.00000
Se33 Se 0.00000 0.00061 0.00061 1.00000
Se34 Se 0.50000 0.75061 0.25061 1.00000
Se35 Se 0.00000 0.50061 0.50061 1.00000
Se36 Se 0.50000 0.25061 0.75061 1.00000
Se37 Se 0.80617 0.47574 0.58713 1.00000
Se38 Se 0.19383 0.78095 0.66957 1.00000
Se39 Se 0.38861 0.41957 0.72574 1.00000
Se40 Se 0.88861 0.97574 0.16957 1.00000
Se41 Se 0.61139 0.33713 0.03095 1.00000
Se42 Se 0.11139 0.28095 0.08713 1.00000
Se43 Se 0.69383 0.91957 0.53095 1.00000
Se44 Se 0.30617 0.83713 0.22574 1.00000
Se45 Se 0.50963 0.38383 0.56028 1.00000
Se46 Se 0.49037 0.05066 0.87421 1.00000
Se47 Se 0.32355 0.62421 0.63383 1.00000
Se48 Se 0.82355 0.88383 0.37421 1.00000
Se49 Se 0.67645 0.31028 0.30066 1.00000
Se50 Se 0.17645 0.55066 0.06028 1.00000
Se51 Se 0.99037 0.12421 0.80066 1.00000
Se52 Se 0.00963 0.81028 0.13383 1.00000
Se53 Se 0.35320 0.78480 0.48106 1.00000
Se54 Se 0.64680 0.12786 0.43160 1.00000
Se55 Se 0.80374 0.18160 0.03480 1.00000
Se56 Se 0.30374 0.28480 0.93160 1.00000
Se57 Se 0.19626 0.23106 0.37786 1.00000
Se58 Se 0.69626 0.62786 0.98106 1.00000
Se59 Se 0.14680 0.68160 0.87786 1.00000
Se60 Se 0.85320 0.73106 0.53480 1.00000
