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HoTm2Sc

Alexandria ALEX

Alex-ID: agm005587809 · 空间群: Cmcm (#63)

基础信息

化学式
HoTm2Sc
Alex-ID
agm005587809
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
460.06
ų
晶胞参数 a
6.8798
Å
晶胞参数 b
6.8798
Å
晶胞参数 c
13.7371
Å
α 角
119.92
°
β 角
119.92
°
γ 角
90.19
°

组成

元素组成(原子分数)
组成信息
化学式
HoTm2Sc
Ho
4.00 · 25.0%
Tm
8.00 · 50.0%
Sc
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0519
eV/atom
形成能
0.0457
eV/atom
校正后总能量
-78.6804
eV
原始总能量
-78.6804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
25.5198
总磁矩
0.0006
μB

其他信息

原型 ID

ABC2_4786_spg65

分解产物

HoTm2 Sc

计算时间

2023-07-13 11:26:11.050085

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: agm005587809).

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 agm005587809
data_agm005587809
_cell_length_a     6.87982
_cell_length_b     6.87979
_cell_length_c     13.73714
_cell_angle_alpha  119.92424
_cell_angle_beta   119.92413
_cell_angle_gamma  90.18846
_cell_volume       460.05752
_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 0.24773 0.00226 0.37492 1.00000
  Ho2 Ho 0.75227 0.99774 0.62508 1.00000
  Ho3 Ho 0.25239 0.49769 0.12496 1.00000
  Ho4 Ho 0.74761 0.50231 0.87504 1.00000
  Tm1 Tm 0.74631 0.99696 0.87503 1.00000
  Tm2 Tm 0.25369 0.00304 0.12497 1.00000
  Tm3 Tm 0.75394 0.50299 0.62501 1.00000
  Tm4 Tm 0.24606 0.49701 0.37499 1.00000
  Tm5 Tm 0.74703 0.49619 0.12502 1.00000
  Tm6 Tm 0.25297 0.50381 0.87498 1.00000
  Tm7 Tm 0.75311 0.00383 0.37504 1.00000
  Tm8 Tm 0.24689 0.99617 0.62496 1.00000
  Sc1 Sc 0.24725 0.50279 0.62491 1.00000
  Sc2 Sc 0.75275 0.49721 0.37509 1.00000
  Sc3 Sc 0.25309 0.99710 0.87499 1.00000
  Sc4 Sc 0.74691 0.00290 0.12501 1.00000
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