导航

HEAS Data Platform · 材料科学计算数据库

La(PrH)2

Alexandria ALEX

Alex-ID: agm005890538 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
La(PrH)2
Alex-ID
agm005890538
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
221.56
ų
晶胞参数 a
3.7907
Å
晶胞参数 b
3.7907
Å
晶胞参数 c
17.8044
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
La(PrH)2
La
2.00 · 20.0%
Pr
4.00 · 40.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1259
eV/atom
形成能
-0.3119
eV/atom
校正后总能量
-45.0682
eV
原始总能量
-45.0682
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2960
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_104_spg194

分解产物

La3PrH8 La3Pr5 Pr

计算时间

2023-07-09 21:58:50.079496

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: agm005890538).

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 agm005890538
data_agm005890538
_cell_length_a     3.79070
_cell_length_b     3.79069
_cell_length_c     17.80442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.56249
_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 0.33333 0.66667 0.25000 1.00000
  La2 La 0.66667 0.33333 0.75000 1.00000
  Pr1 Pr 0.33333 0.66667 0.58399 1.00000
  Pr2 Pr 0.66667 0.33333 0.08399 1.00000
  Pr3 Pr 0.66667 0.33333 0.41601 1.00000
  Pr4 Pr 0.33333 0.66667 0.91601 1.00000
  H1 H 0.00000 0.00000 0.16541 1.00000
  H2 H 0.00000 0.00000 0.66541 1.00000
  H3 H 0.00000 0.00000 0.83459 1.00000
  H4 H 0.00000 0.00000 0.33459 1.00000
获取直接链接