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Tb2PmDySb4

Alexandria ALEX

Alex-ID: agm034094941 · 空间群: Imma (#74)

基础信息

化学式
Tb2PmDySb4
Alex-ID
agm034094941
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
488.87
ų
晶胞参数 a
8.8421
Å
晶胞参数 b
8.8421
Å
晶胞参数 c
8.8421
Å
α 角
120.01
°
β 角
119.98
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2PmDySb4
Tb
4.00 · 25.0%
Pm
2.00 · 12.5%
Dy
2.00 · 12.5%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-1.1506
eV/atom
校正后总能量
-88.6264
eV
原始总能量
-88.6263
eV

电子结构

间接带隙
0.0005
eV
直接带隙
0.0019
eV
费米能级态密度
2.4435
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_877_spg5

分解产物

TbPm3Sb4 TbDy3Sb4 Tb3DySb4

计算时间

2025-01-19 05:00:35

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: agm034094941).

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 agm034094941
data_agm034094941
_cell_length_a     8.84207
_cell_length_b     8.84207
_cell_length_c     8.84207
_cell_angle_alpha  120.01072
_cell_angle_beta   119.97536
_cell_angle_gamma  90.01206
_cell_volume       488.86976
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24567 0.24960 0.99607 1.00000
  Sb2 Sb 0.75354 0.24960 0.50393 1.00000
  Sb3 Sb 0.24646 0.75040 0.49607 1.00000
  Sb4 Sb 0.75433 0.75040 0.00393 1.00000
  Sb5 Sb 0.24806 0.24718 0.49913 1.00000
  Sb6 Sb 0.24806 0.74893 0.00087 1.00000
  Sb7 Sb 0.75194 0.25107 0.99913 1.00000
  Sb8 Sb 0.75194 0.75282 0.50087 1.00000
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