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Er3TmRh4

Alexandria ALEX

Alex-ID: agm012829213 · 空间群: R-3m (#166)

基础信息

化学式
Er3TmRh4
Alex-ID
agm012829213
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
155.90
ų
晶胞参数 a
8.2891
Å
晶胞参数 b
8.2891
Å
晶胞参数 c
8.2891
Å
α 角
33.66
°
β 角
33.66
°
γ 角
33.66
°

组成

元素组成(原子分数)
组成信息
化学式
Er3TmRh4
Er
3.00 · 37.5%
Tm
1.00 · 12.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-0.9439
eV/atom
校正后总能量
-55.1168
eV
原始总能量
-55.1168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
4.3970
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1304_spg166

分解产物

Er5TmRh6 Er2TmRh3

计算时间

2024-08-04 18:30:09.326053

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: agm012829213).

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 agm012829213
data_agm012829213
_cell_length_a     8.28912
_cell_length_b     8.28912
_cell_length_c     8.28912
_cell_angle_alpha  33.66334
_cell_angle_beta   33.66334
_cell_angle_gamma  33.66334
_cell_volume       155.90229
_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
  Er1 Er 0.25020 0.25020 0.25020 1.00000
  Er2 Er 0.74980 0.74980 0.74980 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87525 0.87525 0.87525 1.00000
  Rh2 Rh 0.37476 0.37476 0.37476 1.00000
  Rh3 Rh 0.12475 0.12475 0.12475 1.00000
  Rh4 Rh 0.62524 0.62524 0.62524 1.00000
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