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Tb3Y3Ho8

Alexandria ALEX

Alex-ID: agm005690948 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb3Y3Ho8
Alex-ID
agm005690948
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
448.46
ų
晶胞参数 a
5.6007
Å
晶胞参数 b
9.5921
Å
晶胞参数 c
9.5921
Å
α 角
101.34
°
β 角
73.03
°
γ 角
73.03
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Y3Ho8
Tb
3.00 · 21.4%
Y
3.00 · 21.4%
Ho
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1229
eV/atom
形成能
0.1179
eV/atom
校正后总能量
-68.2637
eV
原始总能量
-68.2637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
22.3552
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tb5YHo12 Y5Ho TbHo8

计算时间

2023-06-29 11:47:23.813587

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: agm005690948).

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 agm005690948
data_agm005690948
_cell_length_a     5.60065
_cell_length_b     9.59212
_cell_length_c     9.59212
_cell_angle_alpha  101.34005
_cell_angle_beta   73.02623
_cell_angle_gamma  73.02622
_cell_volume       448.45758
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 1.00000 0.81699 0.18301 1.00000
  Tb3 Tb 0.00000 0.18301 0.81699 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79887 0.20112 0.20112 1.00000
  Y3 Y 0.20113 0.79888 0.79888 1.00000
  Ho1 Ho 0.65888 0.11820 0.56403 1.00000
  Ho2 Ho 0.34112 0.88180 0.43597 1.00000
  Ho3 Ho 0.65888 0.56403 0.11820 1.00000
  Ho4 Ho 0.34112 0.43597 0.88180 1.00000
  Ho5 Ho 0.84222 0.76147 0.55410 1.00000
  Ho6 Ho 0.15778 0.23853 0.44590 1.00000
  Ho7 Ho 0.84222 0.55410 0.76147 1.00000
  Ho8 Ho 0.15778 0.44590 0.23853 1.00000
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