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Pm2Ge2Ir2C

Alexandria ALEX

Alex-ID: agm004544293 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Ge2Ir2C
Alex-ID
agm004544293
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
130.94
ų
晶胞参数 a
4.1410
Å
晶胞参数 b
5.9981
Å
晶胞参数 c
6.1128
Å
α 角
72.13
°
β 角
70.20
°
γ 角
69.81
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Ge2Ir2C
Pm
2.00 · 28.6%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0276
eV/atom
形成能
-0.6998
eV/atom
校正后总能量
-50.5803
eV
原始总能量
-50.5803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
2.5761
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_69_spg12

分解产物

PmGeIr C

计算时间

2022-06-22 01:07:15.297219

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: agm004544293).

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 agm004544293
data_agm004544293
_cell_length_a     4.14100
_cell_length_b     5.99810
_cell_length_c     6.11284
_cell_angle_alpha  72.12885
_cell_angle_beta   70.20151
_cell_angle_gamma  69.80644
_cell_volume       130.93688
_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 0.56290 0.17263 0.70157 1.00000
  Pm2 Pm 0.43710 0.82737 0.29843 1.00000
  Ge1 Ge 0.15960 0.37092 0.30988 1.00000
  Ge2 Ge 0.84040 0.62908 0.69012 1.00000
  Ir1 Ir 0.19406 0.69131 0.92058 1.00000
  Ir2 Ir 0.80594 0.30869 0.07942 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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