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Ho4TlFe

Alexandria ALEX

Alex-ID: agm003755375 · 空间群: C2/c (#15)

基础信息

化学式
Ho4TlFe
Alex-ID
agm003755375
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
320.04
ų
晶胞参数 a
6.0323
Å
晶胞参数 b
9.0522
Å
晶胞参数 c
7.7103
Å
α 角
115.75
°
β 角
99.33
°
γ 角
112.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4TlFe
Ho
8.00 · 66.7%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0241
eV/atom
形成能
-0.1619
eV/atom
校正后总能量
-60.2287
eV
原始总能量
-60.2287
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
12.2024
总磁矩
-0.0006
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Ho6TlFe2 Ho8Tl3Fe

计算时间

2022-04-18 11:32:06.435072

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: agm003755375).

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 agm003755375
data_agm003755375
_cell_length_a     6.03234
_cell_length_b     9.05222
_cell_length_c     7.71026
_cell_angle_alpha  115.74819
_cell_angle_beta   99.33367
_cell_angle_gamma  112.96148
_cell_volume       320.04133
_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 0.09092 0.19786 0.84481 1.00000
  Ho2 Ho 0.77601 0.73128 0.67537 1.00000
  Ho3 Ho 0.25389 0.64695 0.84481 1.00000
  Ho4 Ho 0.39936 0.94409 0.67537 1.00000
  Ho5 Ho 0.60064 0.05591 0.32463 1.00000
  Ho6 Ho 0.74611 0.35305 0.15519 1.00000
  Ho7 Ho 0.22399 0.26872 0.32463 1.00000
  Ho8 Ho 0.90908 0.80214 0.15519 1.00000
  Tl1 Tl 0.37624 0.62624 0.25249 1.00000
  Tl2 Tl 0.62376 0.37376 0.74751 1.00000
  Fe1 Fe 0.24933 0.99933 0.99866 1.00000
  Fe2 Fe 0.75067 0.00067 0.00134 1.00000
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