导航

HEAS Data Platform · 材料科学计算数据库

PmGeRhO

Alexandria ALEX

Alex-ID: agm005202063 · 空间群: P4/nmm (#129)

基础信息

化学式
PmGeRhO
Alex-ID
agm005202063
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
142.11
ų
晶胞参数 a
4.1043
Å
晶胞参数 b
4.1043
Å
晶胞参数 c
8.4362
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
PmGeRhO
Pm
2.00 · 25.0%
Ge
2.00 · 25.0%
Rh
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-2.0476
eV/atom
校正后总能量
-59.7362
eV
原始总能量
-58.3316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0366
eV
费米能级态密度
2.3899
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1467_spg129

分解产物

Pm(GeRh)2 GeRh Pm2O3

计算时间

2022-07-10 15:55:20.841280

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: agm005202063).

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 agm005202063
data_agm005202063
_cell_length_a     4.10428
_cell_length_b     4.10428
_cell_length_c     8.43622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.10894
_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 0.50000 0.00000 0.63341 1.00000
  Pm2 Pm 0.00000 0.50000 0.36659 1.00000
  Ge1 Ge 0.00000 0.50000 0.84120 1.00000
  Ge2 Ge 0.50000 0.00000 0.15880 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
获取直接链接