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Pr2AsH4

Alexandria ALEX

Alex-ID: agm006396381 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式
Pr2AsH4
Alex-ID
agm006396381
元素数
3
位点数
14
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
211.09
ų
晶胞参数 a
7.3833
Å
晶胞参数 b
7.3833
Å
晶胞参数 c
3.8724
Å
α 角
90.00
°
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
Pr2AsH4
Pr
4.00 · 28.6%
As
2.00 · 14.3%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1951
eV/atom
形成能
-0.6073
eV/atom
校正后总能量
-62.8546
eV
原始总能量
-62.8546
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
7.2224
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C4_598_spg136

分解产物

AsH9 Pr2AsH3 PrH3

计算时间

2024-02-27 15:25:37.051000

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: agm006396381).

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 agm006396381
data_agm006396381
_cell_length_a     7.38330
_cell_length_b     7.38330
_cell_length_c     3.87237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.09493
_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
  Pr1 Pr 0.72273 0.27727 0.00000 1.00000
  Pr2 Pr 0.27727 0.72273 0.00000 1.00000
  Pr3 Pr 0.22273 0.22273 0.50000 1.00000
  Pr4 Pr 0.77727 0.77727 0.50000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.59038 0.82715 0.00000 1.00000
  H2 H 0.40962 0.17285 0.00000 1.00000
  H3 H 0.67285 0.09038 0.50000 1.00000
  H4 H 0.32715 0.90962 0.50000 1.00000
  H5 H 0.90962 0.32715 0.50000 1.00000
  H6 H 0.09038 0.67285 0.50000 1.00000
  H7 H 0.82715 0.59038 0.00000 1.00000
  H8 H 0.17285 0.40962 0.00000 1.00000
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