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Ce3PmIr3

Alexandria ALEX

Alex-ID: agm003545402 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3PmIr3
Alex-ID
agm003545402
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
338.64
ų
晶胞参数 a
6.9504
Å
晶胞参数 b
6.9504
Å
晶胞参数 c
7.0997
Å
α 角
89.41
°
β 角
89.41
°
γ 角
99.07
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3PmIr3
Ce
6.00 · 42.9%
Pm
2.00 · 14.3%
Ir
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1295
eV/atom
形成能
-0.5909
eV/atom
校正后总能量
-106.5433
eV
原始总能量
-106.5433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
22.1435
总磁矩
1.6259
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

Ce5Ir3 Pm5Ir2 CeIr

计算时间

2022-03-23 10:24:23.106634

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: agm003545402).

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 agm003545402
data_agm003545402
_cell_length_a     6.95040
_cell_length_b     6.95040
_cell_length_c     7.09969
_cell_angle_alpha  89.41044
_cell_angle_beta   89.41044
_cell_angle_gamma  99.07123
_cell_volume       338.64056
_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 0.64900 0.64900 0.38813 1.00000
  Ce2 Ce 0.18508 0.81492 0.50000 1.00000
  Ce3 Ce 0.81492 0.18508 0.50000 1.00000
  Ce4 Ce 0.24367 0.75633 0.00000 1.00000
  Ce5 Ce 0.75633 0.24367 0.00000 1.00000
  Ce6 Ce 0.35100 0.35100 0.61187 1.00000
  Pm1 Pm 0.74410 0.74410 0.87875 1.00000
  Pm2 Pm 0.25590 0.25590 0.12125 1.00000
  Ir1 Ir 0.93658 0.93658 0.21140 1.00000
  Ir2 Ir 0.03127 0.48278 0.76417 1.00000
  Ir3 Ir 0.48278 0.03127 0.76417 1.00000
  Ir4 Ir 0.96873 0.51722 0.23583 1.00000
  Ir5 Ir 0.51722 0.96873 0.23583 1.00000
  Ir6 Ir 0.06342 0.06342 0.78860 1.00000
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