导航

HEAS Data Platform · 材料科学计算数据库

CePmGeRh

Alexandria ALEX

Alex-ID: agm005205146 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
CePmGeRh
Alex-ID
agm005205146
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
210.83
ų
晶胞参数 a
4.5515
Å
晶胞参数 b
4.5515
Å
晶胞参数 c
10.1770
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
CePmGeRh
Ce
2.00 · 25.0%
Pm
2.00 · 25.0%
Ge
2.00 · 25.0%
Rh
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3824
eV/atom
形成能
-0.4517
eV/atom
校正后总能量
-48.9205
eV
原始总能量
-48.9205
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
13.0838
总磁矩
0.4338
μB

其他信息

原型 ID

ABCD_1536_spg129

分解产物

CeGeRh Pm4Ge3 CeRh

计算时间

2022-07-10 12:22:13.057087

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: agm005205146).

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 agm005205146
data_agm005205146
_cell_length_a     4.55152
_cell_length_b     4.55152
_cell_length_c     10.17696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.82932
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.83659 1.00000
  Pm2 Pm 0.50000 0.00000 0.16341 1.00000
  Ge1 Ge 0.50000 0.00000 0.88334 1.00000
  Ge2 Ge 0.00000 0.50000 0.11666 1.00000
  Rh1 Rh 0.00000 0.50000 0.35053 1.00000
  Rh2 Rh 0.50000 0.00000 0.64947 1.00000
获取直接链接