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HoTm7Sn4

Alexandria ALEX

Alex-ID: agm003666471 · 空间群: C2/m (#12)

基础信息

化学式
HoTm7Sn4
Alex-ID
agm003666471
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
345.92
ų
晶胞参数 a
5.5834
Å
晶胞参数 b
9.0600
Å
晶胞参数 c
8.1191
Å
α 角
66.19
°
β 角
69.89
°
γ 角
72.05
°

组成

元素组成(原子分数)
组成信息
化学式
HoTm7Sn4
Ho
1.00 · 8.3%
Tm
7.00 · 58.3%
Sn
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4209
eV/atom
形成能
-0.2055
eV/atom
校正后总能量
-54.3562
eV
原始总能量
-54.3562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
8.2451
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

HoTm17 Tm5Sn3 Ho3Tm2Sn3

计算时间

2022-04-20 15:50:30.892071

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: agm003666471).

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 agm003666471
data_agm003666471
_cell_length_a     5.58336
_cell_length_b     9.06002
_cell_length_c     8.11915
_cell_angle_alpha  66.18672
_cell_angle_beta   69.88906
_cell_angle_gamma  72.05332
_cell_volume       345.91522
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.80064 0.87122 0.52750 1.00000
  Tm2 Tm 0.19936 0.12878 0.47250 1.00000
  Tm3 Tm 0.07218 0.58317 0.27246 1.00000
  Tm4 Tm 0.92782 0.41683 0.72754 1.00000
  Tm5 Tm 0.24293 0.70149 0.81265 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.75707 0.29851 0.18735 1.00000
  Sn1 Sn 0.57921 0.25008 0.59149 1.00000
  Sn2 Sn 0.42079 0.74992 0.40851 1.00000
  Sn3 Sn 0.68007 0.66359 0.97627 1.00000
  Sn4 Sn 0.31993 0.33641 0.02373 1.00000
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