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PmHAu

Alexandria ALEX

Alex-ID: agm007368173 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
PmHAu
Alex-ID
agm007368173
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
225.08
ų
晶胞参数 a
3.9611
Å
晶胞参数 b
4.7288
Å
晶胞参数 c
12.0161
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
PmHAu
Pm
4.00 · 33.3%
H
4.00 · 33.3%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1646
eV/atom
形成能
-0.6191
eV/atom
校正后总能量
-52.5003
eV
原始总能量
-52.5003
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0399
eV
费米能级态密度
3.3894
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7396_spg57

分解产物

PmHAu

计算时间

2024-07-10 00:38:14.809476

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: agm007368173).

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 agm007368173
data_agm007368173
_cell_length_a     3.96107
_cell_length_b     4.72885
_cell_length_c     12.01610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.07716
_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
  Pm1 Pm 0.75000 0.45323 0.63699 1.00000
  Pm2 Pm 0.75000 0.04677 0.13699 1.00000
  Pm3 Pm 0.25000 0.54677 0.36301 1.00000
  Pm4 Pm 0.25000 0.95323 0.86301 1.00000
  H1 H 0.75000 0.05862 0.94588 1.00000
  H2 H 0.75000 0.44138 0.44588 1.00000
  H3 H 0.25000 0.55862 0.55412 1.00000
  H4 H 0.25000 0.94138 0.05412 1.00000
  Au1 Au 0.75000 0.46550 0.89837 1.00000
  Au2 Au 0.75000 0.03450 0.39837 1.00000
  Au3 Au 0.25000 0.96550 0.60163 1.00000
  Au4 Au 0.25000 0.53450 0.10163 1.00000
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