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CePmIrCl

Alexandria ALEX

Alex-ID: agm005200959 · 空间群: R3m (#160)

基础信息

化学式
CePmIrCl
Alex-ID
agm005200959
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
109.34
ų
晶胞参数 a
4.0623
Å
晶胞参数 b
4.0618
Å
晶胞参数 c
8.0035
Å
α 角
90.02
°
β 角
104.69
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
CePmIrCl
Ce
1.00 · 25.0%
Pm
1.00 · 25.0%
Ir
1.00 · 25.0%
Cl
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0646
eV/atom
形成能
-1.2989
eV/atom
校正后总能量
-25.9951
eV
原始总能量
-25.9951
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0467
eV
费米能级态密度
6.8673
总磁矩
0.7657
μB

其他信息

原型 ID

ABCD_1534_spg160

分解产物

Ce5Ir3 Pm3IrCl3 CeIr

计算时间

2022-07-10 10:43:26.328841

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: agm005200959).

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 agm005200959
data_agm005200959
_cell_length_a     4.06226
_cell_length_b     4.06182
_cell_length_c     8.00351
_cell_angle_alpha  90.02313
_cell_angle_beta   104.69446
_cell_angle_gamma  120.00565
_cell_volume       109.33569
_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 0.10240 0.94918 0.06681 1.00000
  Pm1 Pm 0.50081 0.14805 0.66458 1.00000
  Ir1 Ir 0.30911 0.55237 0.87694 1.00000
  Cl1 Cl 0.96557 0.38120 0.36133 1.00000
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