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LaP2

Alexandria ALEX

Alex-ID: agm005514101 · 空间群: I4_1/amd (#141)

基础信息

化学式
LaP2
Alex-ID
agm005514101
元素数
2
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
263.65
ų
晶胞参数 a
16.5218
Å
晶胞参数 b
16.5219
Å
晶胞参数 c
16.5256
Å
α 角
166.01
°
β 角
166.01
°
γ 角
19.77
°

组成

元素组成(原子分数)
组成信息
化学式
LaP2
P
8.00 · 66.7%
La
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1092
eV/atom
形成能
-0.9890
eV/atom
校正后总能量
-74.8572
eV
原始总能量
-74.8572
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0661
eV
费米能级态密度
3.1344
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2382_spg141

分解产物

LaP2

计算时间

2023-04-25 04:13:30

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: agm005514101).

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 agm005514101
data_agm005514101
_cell_length_a     16.52184
_cell_length_b     16.52191
_cell_length_c     16.52557
_cell_angle_alpha  166.00934
_cell_angle_beta   166.00992
_cell_angle_gamma  19.76814
_cell_volume       263.64833
_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
  P1 P 0.24981 0.24973 0.00018 1.00000
  P2 P 0.75028 0.75020 0.99982 1.00000
  P3 P 0.99967 0.49981 0.50011 1.00000
  P4 P 0.50032 0.00028 0.49993 1.00000
  P5 P 0.39215 0.39184 0.00024 1.00000
  P6 P 0.60819 0.60787 0.99978 1.00000
  P7 P 0.14185 0.64212 0.50024 1.00000
  P8 P 0.35791 0.85816 0.49978 1.00000
  La1 La 0.06828 0.06774 0.00007 1.00000
  La2 La 0.93233 0.93180 0.00004 1.00000
  La3 La 0.81775 0.31820 0.50001 1.00000
  La4 La 0.68180 0.18226 0.49999 1.00000
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