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LaH6F12

Alexandria ALEX

Alex-ID: agm007347777 · 空间群: P-1 (#2)

基础信息

化学式
LaH6F12
Alex-ID
agm007347777
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
255.14
ų
晶胞参数 a
6.0821
Å
晶胞参数 b
7.8950
Å
晶胞参数 c
5.8416
Å
α 角
67.81
°
β 角
79.60
°
γ 角
83.53
°

组成

元素组成(原子分数)
组成信息
化学式
LaH6F12
La
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0853
eV/atom
形成能
-2.1029
eV/atom
校正后总能量
-81.3679
eV
原始总能量
-81.3679
eV

电子结构

间接带隙
0.0067
eV
直接带隙
0.0135
eV
费米能级态密度
6.7995
总磁矩
3.0084
μB

其他信息

原型 ID

AB6C12_697_spg2

分解产物

LaHF14 HF LaF3

计算时间

2024-03-16 00:47:04.414036

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: agm007347777).

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 agm007347777
data_agm007347777
_cell_length_a     6.08207
_cell_length_b     7.89498
_cell_length_c     5.84155
_cell_angle_alpha  67.80716
_cell_angle_beta   79.59527
_cell_angle_gamma  83.52783
_cell_volume       255.14260
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59005 0.96869 0.75353 1.00000
  H2 H 0.32802 0.44245 0.70789 1.00000
  H3 H 0.19251 0.65003 0.81770 1.00000
  H4 H 0.40995 0.03131 0.24647 1.00000
  H5 H 0.67198 0.55755 0.29211 1.00000
  H6 H 0.80749 0.34997 0.18230 1.00000
  F1 F 0.75744 0.00109 0.70401 1.00000
  F2 F 0.38027 0.93148 0.82593 1.00000
  F3 F 0.92476 0.30013 0.07718 1.00000
  F4 F 0.24256 0.99891 0.29599 1.00000
  F5 F 0.61973 0.06852 0.17407 1.00000
  F6 F 0.07524 0.69987 0.92282 1.00000
  F7 F 0.70947 0.74795 0.22340 1.00000
  F8 F 0.04867 0.26601 0.59435 1.00000
  F9 F 0.35558 0.57146 0.67805 1.00000
  F10 F 0.29053 0.25205 0.77660 1.00000
  F11 F 0.95133 0.73399 0.40565 1.00000
  F12 F 0.64442 0.42854 0.32195 1.00000
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