导航

HEAS Data Platform · 材料科学计算数据库

Pm4Ag2Rh

Alexandria ALEX

Alex-ID: agm005992343 · 空间群: R-3m (#166)

基础信息

化学式
Pm4Ag2Rh
Alex-ID
agm005992343
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
192.46
ų
晶胞参数 a
5.1572
Å
晶胞参数 b
5.1572
Å
晶胞参数 c
8.8701
Å
α 角
73.10
°
β 角
73.10
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Ag2Rh
Pm
4.00 · 57.1%
Ag
2.00 · 28.6%
Rh
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1439
eV/atom
形成能
-0.2571
eV/atom
校正后总能量
-33.8563
eV
原始总能量
-33.8563
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
7.4788
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1633_spg166

分解产物

Pm5Rh3 Pm4AgRh PmAg

计算时间

2023-10-15 15:31:23

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: agm005992343).

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 agm005992343
data_agm005992343
_cell_length_a     5.15724
_cell_length_b     5.15724
_cell_length_c     8.87013
_cell_angle_alpha  73.09964
_cell_angle_beta   73.09964
_cell_angle_gamma  59.99998
_cell_volume       192.45752
_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 0.87990 0.87990 0.36029 1.00000
  Pm2 Pm 0.12010 0.12010 0.63971 1.00000
  Pm3 Pm 0.62849 0.62849 0.11452 1.00000
  Pm4 Pm 0.37151 0.37151 0.88548 1.00000
  Ag1 Ag 0.75476 0.75476 0.73572 1.00000
  Ag2 Ag 0.24524 0.24524 0.26428 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
获取直接链接