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Ce2TmIn

Alexandria ALEX

Alex-ID: agm005651434 · 空间群: Cmcm (#63)

基础信息

化学式
Ce2TmIn
Alex-ID
agm005651434
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
214.47
ų
晶胞参数 a
5.2496
Å
晶胞参数 b
6.5221
Å
晶胞参数 c
7.0637
Å
α 角
117.53
°
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
Ce2TmIn
Ce
4.00 · 50.0%
Tm
2.00 · 25.0%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2358
eV/atom
校正后总能量
-40.1041
eV
原始总能量
-40.1041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
15.0583
总磁矩
0.0040
μB

其他信息

原型 ID

ABC2_2177_spg12

分解产物

Ce2TmIn

计算时间

2023-07-12 04:23:35.918229

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: agm005651434).

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 agm005651434
data_agm005651434
_cell_length_a     5.24960
_cell_length_b     6.52214
_cell_length_c     7.06371
_cell_angle_alpha  117.52769
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.47101
_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 0.25000 0.28116 0.11297 1.00000
  Ce2 Ce 0.75000 0.71884 0.88703 1.00000
  Ce3 Ce 0.75000 0.16811 0.88712 1.00000
  Ce4 Ce 0.25000 0.83189 0.11288 1.00000
  Tm1 Tm 0.25000 0.31460 0.62977 1.00000
  Tm2 Tm 0.75000 0.68540 0.37023 1.00000
  In1 In 0.75000 0.18241 0.36428 1.00000
  In2 In 0.25000 0.81759 0.63572 1.00000
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