LaGaS3
Alexandria ALEXAlex-ID: agm005226568 · 空间群: Pna2_1 (#33)
基础信息
化学式
LaGaS3
Alex-ID
agm005226568
元素数
3
位点数
60
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
1,420.25
ų
晶胞参数 a
6.0982
Å
晶胞参数 b
10.5029
Å
晶胞参数 c
22.1744
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
LaGaS3
La
12.00 · 20.0%
Ga
12.00 · 20.0%
S
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0043
eV/atom
形成能
-1.8471
eV/atom
校正后总能量
-354.8981
eV
原始总能量
-331.0136
eV
电子结构
间接带隙
2.2358
eV
直接带隙
2.2909
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3_546_spg33
分解产物
LaGaS3
计算时间
2023-04-19 21:58:31.967943
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: agm005226568).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005226568
data_agm005226568
_cell_length_a 6.09825
_cell_length_b 10.50287
_cell_length_c 22.17439
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1420.25059
_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 0.72740 0.52123 0.24258 1.00000
La2 La 0.22740 0.47877 0.75742 1.00000
La3 La 0.22740 0.97877 0.74258 1.00000
La4 La 0.72740 0.02123 0.25742 1.00000
La5 La 0.74056 0.79871 0.05779 1.00000
La6 La 0.24056 0.20129 0.94221 1.00000
La7 La 0.24056 0.70129 0.55779 1.00000
La8 La 0.74056 0.29871 0.44221 1.00000
La9 La 0.23835 0.74453 0.91890 1.00000
La10 La 0.73835 0.25547 0.08110 1.00000
La11 La 0.73835 0.75547 0.41890 1.00000
La12 La 0.23835 0.24453 0.58110 1.00000
Ga1 Ga 0.22103 0.72942 0.23093 1.00000
Ga2 Ga 0.72103 0.27058 0.76907 1.00000
Ga3 Ga 0.72103 0.77058 0.73093 1.00000
Ga4 Ga 0.22103 0.22942 0.26907 1.00000
Ga5 Ga 0.34640 0.52579 0.09472 1.00000
Ga6 Ga 0.84640 0.47421 0.90528 1.00000
Ga7 Ga 0.84640 0.97421 0.59472 1.00000
Ga8 Ga 0.34640 0.02579 0.40528 1.00000
Ga9 Ga 0.18052 0.52409 0.37299 1.00000
Ga10 Ga 0.68052 0.47591 0.62701 1.00000
Ga11 Ga 0.68052 0.97591 0.87299 1.00000
Ga12 Ga 0.18052 0.02409 0.12701 1.00000
S1 S 0.21968 0.52553 0.19468 1.00000
S2 S 0.71968 0.47447 0.80532 1.00000
S3 S 0.71968 0.97447 0.69468 1.00000
S4 S 0.21968 0.02553 0.30532 1.00000
S5 S 0.72477 0.53205 0.10900 1.00000
S6 S 0.22477 0.46795 0.89100 1.00000
S7 S 0.22477 0.96795 0.60900 1.00000
S8 S 0.72477 0.03205 0.39100 1.00000
S9 S 0.77030 0.67308 0.94177 1.00000
S10 S 0.27030 0.32692 0.05823 1.00000
S11 S 0.27030 0.82692 0.44177 1.00000
S12 S 0.77030 0.17308 0.55823 1.00000
S13 S 0.26471 0.71316 0.04797 1.00000
S14 S 0.76471 0.28684 0.95203 1.00000
S15 S 0.76471 0.78684 0.54797 1.00000
S16 S 0.26471 0.21316 0.45203 1.00000
S17 S 0.00673 0.53551 0.46367 1.00000
S18 S 0.50673 0.46449 0.53633 1.00000
S19 S 0.50673 0.96449 0.96367 1.00000
S20 S 0.00673 0.03551 0.03633 1.00000
S21 S 0.01473 0.68682 0.31729 1.00000
S22 S 0.51473 0.31318 0.68271 1.00000
S23 S 0.51473 0.81318 0.81729 1.00000
S24 S 0.01473 0.18682 0.18271 1.00000
S25 S 0.99688 0.85617 0.17445 1.00000
S26 S 0.49688 0.14383 0.82555 1.00000
S27 S 0.49688 0.64383 0.67445 1.00000
S28 S 0.99688 0.35617 0.32555 1.00000
S29 S 0.54610 0.51257 0.37071 1.00000
S30 S 0.04610 0.48743 0.62929 1.00000
S31 S 0.04610 0.98743 0.87071 1.00000
S32 S 0.54610 0.01257 0.12929 1.00000
S33 S 0.55732 0.77076 0.26384 1.00000
S34 S 0.05732 0.22924 0.73616 1.00000
S35 S 0.05732 0.72924 0.76384 1.00000
S36 S 0.55732 0.27076 0.23616 1.00000
