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TbY2TmBi4

Alexandria ALEX

Alex-ID: agm017889199 · 空间群: I4/mmm (#139)

基础信息

化学式
TbY2TmBi4
Alex-ID
agm017889199
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
253.18
ų
晶胞参数 a
7.7491
Å
晶胞参数 b
7.7491
Å
晶胞参数 c
7.7491
Å
α 角
131.83
°
β 角
131.83
°
γ 角
70.51
°

组成

元素组成(原子分数)
组成信息
化学式
TbY2TmBi4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Tm
1.00 · 12.5%
Bi
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-0.8628
eV/atom
校正后总能量
-44.4563
eV
原始总能量
-44.4563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
1.5494
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

TbY3Bi4 YTm3Bi4 Tb3YBi4

计算时间

2025-03-09 09:16:31

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: agm017889199).

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 agm017889199
data_agm017889199
_cell_length_a     7.74913
_cell_length_b     7.74913
_cell_length_c     7.74913
_cell_angle_alpha  131.82532
_cell_angle_beta   131.82532
_cell_angle_gamma  70.50505
_cell_volume       253.18138
_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 0.50000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.75172 0.75172 0.00000 1.00000
  Bi4 Bi 0.24828 0.24828 0.00000 1.00000
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