La8Al4I7
Alexandria ALEXAlex-ID: agm005234417 · 空间群: C2/m (#12)
基础信息
化学式
La8Al4I7
Alex-ID
agm005234417
元素数
3
位点数
57
空间群
C2/m (#12)
晶系
monoclinic
体积
1,941.40
ų
晶胞参数 a
4.3470
Å
晶胞参数 b
18.1286
Å
晶胞参数 c
25.4958
Å
α 角
78.35
°
β 角
85.10
°
γ 角
96.84
°
组成
元素组成（原子分数）
组成信息
化学式
La8Al4I7
La
24.00 · 42.1%
Al
12.00 · 21.1%
I
21.00 · 36.8%
能量与稳定性
凸包上方能量
0.0054
eV/atom
形成能
-0.9781
eV/atom
校正后总能量
-251.5114
eV
原始总能量
-251.5114
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
42.2270
总磁矩
0.9579
μB
其他信息
原型 ID
A4B7C8_5_spg2
分解产物
LaI2 La2Al2I LaI
计算时间
2023-01-01 22:41:51.873681
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: agm005234417).
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 agm005234417
data_agm005234417
_cell_length_a 4.34696
_cell_length_b 18.12860
_cell_length_c 25.49582
_cell_angle_alpha 78.35494
_cell_angle_beta 85.10268
_cell_angle_gamma 96.84178
_cell_volume 1941.40284
_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 0.29806 0.89611 0.29747 1.00000
La2 La 0.70194 0.10389 0.70253 1.00000
La3 La 0.66061 0.30191 0.98063 1.00000
La4 La 0.74981 0.73602 0.23546 1.00000
La5 La 0.10547 0.12932 0.91976 1.00000
La6 La 0.97302 0.58753 0.64050 1.00000
La7 La 0.58757 0.77853 0.60115 1.00000
La8 La 0.13338 0.74163 0.47264 1.00000
La9 La 0.41243 0.22147 0.39885 1.00000
La10 La 0.33939 0.69809 0.01937 1.00000
La11 La 0.72515 0.51373 0.06411 1.00000
La12 La 0.42646 0.42912 0.57664 1.00000
La13 La 0.54029 0.95527 0.87744 1.00000
La14 La 0.57354 0.57088 0.42336 1.00000
La15 La 0.02698 0.41247 0.35950 1.00000
La16 La 0.86662 0.25837 0.52736 1.00000
La17 La 0.27485 0.48627 0.93589 1.00000
La18 La 0.92058 0.09108 0.24711 1.00000
La19 La 0.07942 0.90892 0.75289 1.00000
La20 La 0.81225 0.43908 0.81376 1.00000
La21 La 0.18775 0.56092 0.18624 1.00000
La22 La 0.25019 0.26398 0.76454 1.00000
La23 La 0.45971 0.04473 0.12256 1.00000
La24 La 0.89453 0.87068 0.08024 1.00000
Al1 Al 0.69766 0.25767 0.86275 1.00000
Al2 Al 0.77800 0.67180 0.11569 1.00000
Al3 Al 0.45690 0.36725 0.45470 1.00000
Al4 Al 0.65708 0.13525 0.82312 1.00000
Al5 Al 0.86809 0.93836 0.19983 1.00000
Al6 Al 0.34292 0.86475 0.17688 1.00000
Al7 Al 0.30234 0.74233 0.13725 1.00000
Al8 Al 0.01728 0.55813 0.52277 1.00000
Al9 Al 0.98272 0.44187 0.47723 1.00000
Al10 Al 0.22200 0.32820 0.88431 1.00000
Al11 Al 0.13191 0.06164 0.80017 1.00000
Al12 Al 0.54310 0.63275 0.54530 1.00000
I1 I 0.62588 0.54554 0.29393 1.00000
I2 I 0.93855 0.83305 0.95760 1.00000
I3 I 0.38234 0.57916 0.81220 1.00000
I4 I 0.37412 0.45446 0.70607 1.00000
I5 I 0.82238 0.11206 0.47008 1.00000
I6 I 0.48985 0.80330 0.82682 1.00000
I7 I 0.15975 0.37662 0.05801 1.00000
I8 I 0.35439 0.05477 0.34400 1.00000
I9 I 0.01716 0.73526 0.69920 1.00000
I10 I 0.26926 0.13585 0.60002 1.00000
I11 I 0.64561 0.94523 0.65600 1.00000
I12 I 0.73074 0.86415 0.39998 1.00000
I13 I 0.51015 0.19670 0.17318 1.00000
I14 I 0.17762 0.88794 0.52992 1.00000
I15 I 0.17833 0.70396 0.34601 1.00000
I16 I 0.82167 0.29604 0.65399 1.00000
I17 I 0.06145 0.16695 0.04240 1.00000
I18 I 0.84025 0.62338 0.94199 1.00000
I19 I 0.98284 0.26474 0.30080 1.00000
I20 I 0.61766 0.42084 0.18780 1.00000
I21 I 0.50000 0.00000 0.00000 1.00000
