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TbPr2ErS4

Alexandria ALEX

Alex-ID: agm040457630 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TbPr2ErS4
Alex-ID
agm040457630
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
363.01
ų
晶胞参数 a
8.0073
Å
晶胞参数 b
8.0073
Å
晶胞参数 c
8.0073
Å
α 角
120.19
°
β 角
119.82
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
TbPr2ErS4
Tb
2.00 · 12.5%
Pr
4.00 · 25.0%
Er
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-2.3343
eV/atom
校正后总能量
-107.8950
eV
原始总能量
-102.5874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
7.4412
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Pr3Er2S5 Tb4PrS5 TbPr4S5

计算时间

2025-03-24 11:08:42

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: agm040457630).

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 agm040457630
data_agm040457630
_cell_length_a     8.00730
_cell_length_b     8.00730
_cell_length_c     8.00730
_cell_angle_alpha  120.18719
_cell_angle_beta   119.82037
_cell_angle_gamma  89.99375
_cell_volume       363.00565
_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 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  S1 S 0.27096 0.75538 0.51558 1.00000
  S2 S 0.73981 0.75538 0.98442 1.00000
  S3 S 0.26019 0.24462 0.01558 1.00000
  S4 S 0.72904 0.24462 0.48442 1.00000
  S5 S 0.74209 0.75302 0.51093 1.00000
  S6 S 0.74209 0.23116 0.98907 1.00000
  S7 S 0.25791 0.76884 0.01093 1.00000
  S8 S 0.25791 0.24698 0.48907 1.00000
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