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Ce2Ho4Tm5

Alexandria ALEX

Alex-ID: agm003361237 · 空间群: Immm (#71)

基础信息

化学式
Ce2Ho4Tm5
Alex-ID
agm003361237
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
359.54
ų
晶胞参数 a
3.4289
Å
晶胞参数 b
7.5900
Å
晶胞参数 c
14.4289
Å
α 角
105.25
°
β 角
96.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Ho4Tm5
Ce
2.00 · 18.2%
Ho
4.00 · 36.4%
Tm
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.4441
eV/atom
形成能
0.4384
eV/atom
校正后总能量
-47.7175
eV
原始总能量
-47.7175
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
25.2095
总磁矩
3.1720
μB

其他信息

原型 ID

A2B4C5_185_spg71

分解产物

HoTm2 Ho7Tm2 Ce

计算时间

2022-02-05 01:48:22.368233

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: agm003361237).

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 agm003361237
data_agm003361237
_cell_length_a     3.42893
_cell_length_b     7.58998
_cell_length_c     14.42886
_cell_angle_alpha  105.24897
_cell_angle_beta   96.82412
_cell_angle_gamma  90.00000
_cell_volume       359.53911
_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 0.89729 0.89729 0.79459 1.00000
  Ce2 Ce 0.10271 0.10271 0.20541 1.00000
  Ho1 Ho 0.00000 0.31861 0.00000 1.00000
  Ho2 Ho 0.60376 0.60376 0.20752 1.00000
  Ho3 Ho 1.00000 0.68139 1.00000 1.00000
  Ho4 Ho 0.39624 0.39624 0.79248 1.00000
  Tm1 Tm 0.80355 0.06102 0.60710 1.00000
  Tm2 Tm 0.80355 0.54608 0.60710 1.00000
  Tm3 Tm 0.19645 0.45392 0.39290 1.00000
  Tm4 Tm 0.19645 0.93898 0.39290 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
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