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LaS4

Alexandria ALEX

Alex-ID: agm078595698 · 空间群: P2_12_12_1 (#19)

基础信息

化学式
LaS4
Alex-ID
agm078595698
元素数
2
位点数
20
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
494.60
ų
晶胞参数 a
7.7075
Å
晶胞参数 b
7.4402
Å
晶胞参数 c
8.6248
Å
α 角
90.03
°
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
LaS4
La
4.00 · 20.0%
S
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.1449
eV/atom
形成能
-1.4439
eV/atom
校正后总能量
-114.6272
eV
原始总能量
-104.0118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0615
eV
费米能级态密度
11.7087
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_1583_spg19

分解产物

LaS2 LaS10

计算时间

2025-01-10 09:05:15

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: agm078595698).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm078595698
data_agm078595698
_cell_length_a     7.70751
_cell_length_b     7.44022
_cell_length_c     8.62482
_cell_angle_alpha  90.02933
_cell_angle_beta   89.99745
_cell_angle_gamma  90.00240
_cell_volume       494.59552
_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 0.03701 0.08449 0.23036 1.00000
  La2 La 0.96313 0.91528 0.73034 1.00000
  La3 La 0.53682 0.41537 0.77001 1.00000
  La4 La 0.46331 0.58485 0.27001 1.00000
  S1 S 0.83979 0.23571 0.92778 1.00000
  S2 S 0.92875 0.76218 0.05534 1.00000
  S3 S 0.33912 0.26374 0.07099 1.00000
  S4 S 0.42872 0.73773 0.94516 1.00000
  S5 S 0.66067 0.73601 0.57142 1.00000
  S6 S 0.57113 0.26249 0.44494 1.00000
  S7 S 0.15993 0.76454 0.42734 1.00000
  S8 S 0.07115 0.23766 0.55559 1.00000
  S9 S 0.64806 0.05535 0.87106 1.00000
  S10 S 0.35206 0.94481 0.37149 1.00000
  S11 S 0.14844 0.44390 0.13094 1.00000
  S12 S 0.85169 0.55589 0.63054 1.00000
  S13 S 0.27033 0.13812 0.68766 1.00000
  S14 S 0.72977 0.86185 0.18773 1.00000
  S15 S 0.76938 0.36069 0.31072 1.00000
  S16 S 0.23074 0.63935 0.81059 1.00000
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