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Tb5(YMn)2

Alexandria ALEX

Alex-ID: agm009587150 · 空间群: P-1 (#2)

基础信息

化学式
Tb5(YMn)2
Alex-ID
agm009587150
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
248.35
ų
晶胞参数 a
5.8640
Å
晶胞参数 b
5.8438
Å
晶胞参数 c
7.7922
Å
α 角
104.00
°
β 角
103.84
°
γ 角
95.31
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5(YMn)2
Tb
5.00 · 55.6%
Y
2.00 · 22.2%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1311
eV/atom
形成能
0.1277
eV/atom
校正后总能量
-53.2773
eV
原始总能量
-53.2773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
11.8428
总磁矩
2.5042
μB

其他信息

原型 ID

A2B2C5_296_spg12

分解产物

Tb2Y7 Tb5Y Mn

计算时间

2024-03-07 00:43:11.062557

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: agm009587150).

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 agm009587150
data_agm009587150
_cell_length_a     5.86404
_cell_length_b     5.84377
_cell_length_c     7.79215
_cell_angle_alpha  103.99823
_cell_angle_beta   103.83644
_cell_angle_gamma  95.31008
_cell_volume       248.34819
_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 0.79399 0.38833 0.76532 1.00000
  Tb2 Tb 0.20601 0.61167 0.23468 1.00000
  Tb3 Tb 0.79225 0.78960 0.49612 1.00000
  Tb4 Tb 0.20775 0.21040 0.50388 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.60918 0.20154 0.23470 1.00000
  Y2 Y 0.39082 0.79846 0.76530 1.00000
  Mn1 Mn 0.66417 0.66120 0.10052 1.00000
  Mn2 Mn 0.33583 0.33880 0.89948 1.00000
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