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Ho3(Er2Tm)4

Alexandria ALEX

Alex-ID: agm005707100 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ho3(Er2Tm)4
Alex-ID
agm005707100
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
466.63
ų
晶胞参数 a
6.8233
Å
晶胞参数 b
6.8233
Å
晶胞参数 c
12.2252
Å
α 角
73.80
°
β 角
73.80
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3(Er2Tm)4
Ho
3.00 · 20.0%
Er
8.00 · 53.3%
Tm
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1639
eV/atom
形成能
0.1564
eV/atom
校正后总能量
-65.7779
eV
原始总能量
-65.7778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.8223
总磁矩
0.0023
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

Er2Tm ErTm2 Ho7Er2

计算时间

2023-06-29 18:33:07.934123

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: agm005707100).

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 agm005707100
data_agm005707100
_cell_length_a     6.82332
_cell_length_b     6.82332
_cell_length_c     12.22520
_cell_angle_alpha  73.79541
_cell_angle_beta   73.79541
_cell_angle_gamma  60.00002
_cell_volume       466.62873
_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
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.24505 0.24505 0.26485 1.00000
  Er2 Er 0.24839 0.75063 0.25036 1.00000
  Er3 Er 0.75063 0.75063 0.25036 1.00000
  Er4 Er 0.75063 0.24839 0.25036 1.00000
  Er5 Er 0.75495 0.75495 0.73515 1.00000
  Er6 Er 0.75161 0.24937 0.74964 1.00000
  Er7 Er 0.24937 0.24937 0.74964 1.00000
  Er8 Er 0.24937 0.75161 0.74964 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.33626 0.33626 0.99123 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.66374 0.66374 0.00877 1.00000
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