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Ho2Tm3Mg

Alexandria ALEX

Alex-ID: agm005692463 · 空间群: C2/c (#15)

基础信息

化学式
Ho2Tm3Mg
Alex-ID
agm005692463
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
364.80
ų
晶胞参数 a
7.4653
Å
晶胞参数 b
7.4653
Å
晶胞参数 c
9.6525
Å
α 角
99.70
°
β 角
136.47
°
γ 角
81.07
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Tm3Mg
Ho
4.00 · 33.3%
Tm
6.00 · 50.0%
Mg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1793
eV/atom
形成能
0.1439
eV/atom
校正后总能量
-46.6053
eV
原始总能量
-46.6053
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
14.9975
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_72_spg63

分解产物

HoTmMg HoTm5 Ho2Mg

计算时间

2023-08-22 16:37:27.479368

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: agm005692463).

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 agm005692463
data_agm005692463
_cell_length_a     7.46530
_cell_length_b     7.46530
_cell_length_c     9.65253
_cell_angle_alpha  99.69681
_cell_angle_beta   136.46646
_cell_angle_gamma  81.07383
_cell_volume       364.79654
_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 0.70317 0.07013 0.30796 1.00000
  Ho2 Ho 0.29683 0.92987 0.69204 1.00000
  Ho3 Ho 0.73783 0.60479 0.80796 1.00000
  Ho4 Ho 0.26217 0.39521 0.19204 1.00000
  Tm1 Tm 0.77374 0.67215 0.48674 1.00000
  Tm2 Tm 0.22626 0.32785 0.51326 1.00000
  Tm3 Tm 0.68542 0.28701 0.01326 1.00000
  Tm4 Tm 0.80091 0.05091 0.75000 1.00000
  Tm5 Tm 0.31458 0.71299 0.98674 1.00000
  Tm6 Tm 0.19909 0.94909 0.25000 1.00000
  Mg1 Mg 0.92792 0.67792 0.25000 1.00000
  Mg2 Mg 0.07208 0.32208 0.75000 1.00000
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