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La(BeP)3

Alexandria ALEX

Alex-ID: agm005961599 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式
La(BeP)3
Alex-ID
agm005961599
元素数
3
位点数
14
空间群
P6_3/m (#176)
晶系
hexagonal
体积
254.32
ų
晶胞参数 a
3.8362
Å
晶胞参数 b
8.7497
Å
晶胞参数 c
8.7492
Å
α 角
120.00
°
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
La(BeP)3
La
2.00 · 14.3%
Be
6.00 · 42.9%
P
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0344
eV/atom
形成能
-0.6121
eV/atom
校正后总能量
-73.2401
eV
原始总能量
-73.2401
eV

电子结构

间接带隙
0.4708
eV
直接带隙
0.8424
eV
费米能级态密度
-0.0058
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_174_spg176

分解产物

La(BeP)3

计算时间

2023-08-07 17:51:06.009639

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: agm005961599).

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 agm005961599
data_agm005961599
_cell_length_a     3.83617
_cell_length_b     8.74969
_cell_length_c     8.74917
_cell_angle_alpha  119.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.32465
_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 0.25000 0.66666 0.33337 1.00000
  La2 La 0.75000 0.33334 0.66663 1.00000
  Be1 Be 0.25000 0.60419 0.94369 1.00000
  Be2 Be 0.25000 0.05633 0.66049 1.00000
  Be3 Be 0.25000 0.33946 0.39577 1.00000
  Be4 Be 0.75000 0.39581 0.05631 1.00000
  Be5 Be 0.75000 0.94367 0.33951 1.00000
  Be6 Be 0.75000 0.66054 0.60423 1.00000
  P1 P 0.25000 0.08661 0.40053 1.00000
  P2 P 0.25000 0.59945 0.68607 1.00000
  P3 P 0.25000 0.31394 0.91336 1.00000
  P4 P 0.75000 0.91339 0.59947 1.00000
  P5 P 0.75000 0.40055 0.31393 1.00000
  P6 P 0.75000 0.68606 0.08664 1.00000
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