导航

HEAS Data Platform · 材料科学计算数据库

Pm4HAu12

Alexandria ALEX

Alex-ID: agm006513083 · 空间群: R3m (#160)

基础信息

化学式
Pm4HAu12
Alex-ID
agm006513083
元素数
3
位点数
17
空间群
R3m (#160)
晶系
trigonal
体积
354.85
ų
晶胞参数 a
7.6776
Å
晶胞参数 b
7.6776
Å
晶胞参数 c
7.6776
Å
α 角
108.96
°
β 角
108.96
°
γ 角
108.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4HAu12
Pm
4.00 · 23.5%
H
1.00 · 5.9%
Au
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1833
eV/atom
形成能
-0.4612
eV/atom
校正后总能量
-69.4115
eV
原始总能量
-69.4115
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
9.8316
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_92_spg12

分解产物

H6Au PmH3 PmAu3

计算时间

2024-03-02 00:49:41.642072

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: agm006513083).

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 agm006513083
data_agm006513083
_cell_length_a     7.67759
_cell_length_b     7.67759
_cell_length_c     7.67759
_cell_angle_alpha  108.95800
_cell_angle_beta   108.95800
_cell_angle_gamma  108.95800
_cell_volume       354.84504
_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 0.50819 0.50819 0.50819 1.00000
  Pm2 Pm 0.01336 0.51415 0.01336 1.00000
  Pm3 Pm 0.01336 0.01336 0.51415 1.00000
  Pm4 Pm 0.51415 0.01336 0.01336 1.00000
  H1 H 0.82051 0.82051 0.82051 1.00000
  Au1 Au 0.02349 0.73689 0.73689 1.00000
  Au2 Au 0.00457 0.23779 0.23779 1.00000
  Au3 Au 0.73689 0.73689 0.02349 1.00000
  Au4 Au 0.23779 0.23779 0.00457 1.00000
  Au5 Au 0.73689 0.02349 0.73689 1.00000
  Au6 Au 0.23779 0.00457 0.23779 1.00000
  Au7 Au 0.51193 0.78895 0.27996 1.00000
  Au8 Au 0.51193 0.27996 0.78895 1.00000
  Au9 Au 0.78895 0.27996 0.51193 1.00000
  Au10 Au 0.27996 0.78895 0.51193 1.00000
  Au11 Au 0.27996 0.51193 0.78895 1.00000
  Au12 Au 0.78895 0.51193 0.27996 1.00000
获取直接链接