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Ce5TmIr5

Alexandria ALEX

Alex-ID: agm003673846 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce5TmIr5
Alex-ID
agm003673846
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
274.52
ų
晶胞参数 a
5.6629
Å
晶胞参数 b
6.9222
Å
晶胞参数 c
8.1059
Å
α 角
107.08
°
β 角
90.00
°
γ 角
114.14
°

组成

元素组成（原子分数）
组成信息
化学式
Ce5TmIr5
Ce
5.00 · 45.5%
Tm
1.00 · 9.1%
Ir
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1260
eV/atom
形成能
-0.6605
eV/atom
校正后总能量
-85.7115
eV
原始总能量
-85.7115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
17.1692
总磁矩
1.4415
μB

其他信息

原型 ID

AB5C5_0_spg12

分解产物

Ce5Ir3 Tm5Ir3 CeIr

计算时间

2022-04-09 11:18:24.071656

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: agm003673846).

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 agm003673846
data_agm003673846
_cell_length_a     5.66287
_cell_length_b     6.92215
_cell_length_c     8.10594
_cell_angle_alpha  107.08115
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14450
_cell_volume       274.51775
_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 0.67211 0.34421 0.32827 1.00000
  Ce2 Ce 0.67027 0.34055 0.84266 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.32973 0.65945 0.15734 1.00000
  Ce5 Ce 0.32789 0.65579 0.67173 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.84009 0.68017 0.17629 1.00000
  Ir2 Ir 0.83242 0.66484 0.66079 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.16758 0.33516 0.33921 1.00000
  Ir5 Ir 0.15991 0.31983 0.82371 1.00000
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