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LaAs2F9

Alexandria ALEX

Alex-ID: agm101264349 · 空间群: P1 (#1)

基础信息

化学式
LaAs2F9
Alex-ID
agm101264349
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
185.63
ų
晶胞参数 a
4.5590
Å
晶胞参数 b
7.2927
Å
晶胞参数 c
7.0428
Å
α 角
121.14
°
β 角
104.13
°
γ 角
96.88
°

组成

元素组成(原子分数)
组成信息
化学式
LaAs2F9
La
1.00 · 8.3%
As
2.00 · 16.7%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0759
eV/atom
形成能
-3.0992
eV/atom
校正后总能量
-64.2016
eV
原始总能量
-64.2016
eV

电子结构

间接带隙
4.9935
eV
直接带隙
5.0287
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_170_spg12

分解产物

AsF3 LaF3

计算时间

2025-05-23 10:11:44

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: agm101264349).

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 agm101264349
data_agm101264349
_cell_length_a     4.55905
_cell_length_b     7.29267
_cell_length_c     7.04278
_cell_angle_alpha  121.13853
_cell_angle_beta   104.12808
_cell_angle_gamma  96.87509
_cell_volume       185.62960
_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 0.90333 0.97522 0.93557 1.00000
  As1 As 0.16703 0.38327 0.70931 1.00000
  As2 As 0.96311 0.68976 0.31517 1.00000
  F1 F 0.16063 0.19424 0.40809 1.00000
  F2 F 0.90512 0.64745 0.55873 1.00000
  F3 F 0.50633 0.34619 0.85828 1.00000
  F4 F 0.46754 0.61694 0.75213 1.00000
  F5 F 0.36795 0.83285 0.50001 1.00000
  F6 F 0.07987 0.74658 0.07915 1.00000
  F7 F 0.05975 0.42395 0.17321 1.00000
  F8 F 0.95418 0.08034 0.67427 1.00000
  F9 F 0.46515 0.06322 0.03609 1.00000
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