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Y8HoTm3

Alexandria ALEX

Alex-ID: agm017449323 · 空间群: Pm (#6)

基础信息

化学式
Y8HoTm3
Alex-ID
agm017449323
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
379.94
ų
晶胞参数 a
8.7909
Å
晶胞参数 b
3.5842
Å
晶胞参数 c
12.4087
Å
α 角
90.00
°
β 角
103.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y8HoTm3
Y
8.00 · 66.7%
Ho
1.00 · 8.3%
Tm
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0114
eV/atom
形成能
0.0044
eV/atom
校正后总能量
-69.6448
eV
原始总能量
-69.6448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
17.7927
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C8_427_spg8

分解产物

Y5Tm HoTm5 Y5Ho

计算时间

2025-01-03 21:12:05

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: agm017449323).

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 agm017449323
data_agm017449323
_cell_length_a     8.79093
_cell_length_b     3.58423
_cell_length_c     12.40868
_cell_angle_alpha  90.00000
_cell_angle_beta   103.65078
_cell_angle_gamma  90.00000
_cell_volume       379.93667
_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
  Y1 Y 0.33415 0.00000 0.01364 1.00000
  Y2 Y 0.00205 0.50000 0.37368 1.00000
  Y3 Y 0.66578 0.00000 0.23590 1.00000
  Y4 Y 0.66865 0.50000 0.48734 1.00000
  Y5 Y 0.33760 0.00000 0.51423 1.00000
  Y6 Y 0.34020 0.50000 0.76476 1.00000
  Y7 Y 0.67005 0.50000 0.98619 1.00000
  Y8 Y 0.00347 0.00000 0.62728 1.00000
  Ho1 Ho 0.33434 0.50000 0.26375 1.00000
  Tm1 Tm 0.00334 0.00000 0.12441 1.00000
  Tm2 Tm 0.67087 0.00000 0.73667 1.00000
  Tm3 Tm 0.99980 0.50000 0.87559 1.00000
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