导航

HEAS Data Platform · 材料科学计算数据库

Pr7AuCl12

Alexandria ALEX

Alex-ID: agm005778103 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pr7AuCl12
Alex-ID
agm005778103
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
634.80
ų
晶胞参数 a
9.2195
Å
晶胞参数 b
9.4313
Å
晶胞参数 c
9.4314
Å
α 角
109.92
°
β 角
109.02
°
γ 角
109.02
°

组成

元素组成（原子分数）
组成信息
化学式
Pr7AuCl12
Pr
7.00 · 35.0%
Au
1.00 · 5.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-2.2427
eV/atom
校正后总能量
-96.6654
eV
原始总能量
-96.6654
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
10.1709
总磁矩
1.9531
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Pr2Cl3 PrAu PrCl3

计算时间

2023-07-15 16:52:52.775252

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: agm005778103).

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 agm005778103
data_agm005778103
_cell_length_a     9.21947
_cell_length_b     9.43135
_cell_length_c     9.43135
_cell_angle_alpha  109.92183
_cell_angle_beta   109.01676
_cell_angle_gamma  109.01676
_cell_volume       634.79973
_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 0.14414 0.79019 0.09381 1.00000
  Pr2 Pr 0.94967 0.09381 0.30362 1.00000
  Pr3 Pr 0.64605 0.69638 0.79019 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.35395 0.30362 0.20981 1.00000
  Pr6 Pr 0.05033 0.90619 0.69638 1.00000
  Pr7 Pr 0.85586 0.20981 0.90619 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20719 0.50882 0.12437 1.00000
  Cl2 Cl 0.91718 0.12437 0.61555 1.00000
  Cl3 Cl 0.61315 0.77685 0.09738 1.00000
  Cl4 Cl 0.48423 0.09738 0.32053 1.00000
  Cl5 Cl 0.30164 0.38445 0.50882 1.00000
  Cl6 Cl 0.16370 0.67947 0.77685 1.00000
  Cl7 Cl 0.83630 0.32053 0.22315 1.00000
  Cl8 Cl 0.69836 0.61555 0.49118 1.00000
  Cl9 Cl 0.51577 0.90262 0.67947 1.00000
  Cl10 Cl 0.38685 0.22315 0.90262 1.00000
  Cl11 Cl 0.08282 0.87563 0.38445 1.00000
  Cl12 Cl 0.79281 0.49118 0.87563 1.00000
获取直接链接