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Tb4CePm3S8

Alexandria ALEX

Alex-ID: agm004730596 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb4CePm3S8
Alex-ID
agm004730596
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
356.17
ų
晶胞参数 a
7.9348
Å
晶胞参数 b
7.9789
Å
晶胞参数 c
7.9345
Å
α 角
119.82
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4CePm3S8
Tb
4.00 · 25.0%
Ce
1.00 · 6.3%
Pm
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-2.3587
eV/atom
校正后总能量
-109.4741
eV
原始总能量
-104.1664
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
11.3025
总磁矩
0.4430
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Tb4CeS5 TbPm4S5 CePm4S5

计算时间

2023-02-05 12:39:47.405358

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: agm004730596).

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 agm004730596
data_agm004730596
_cell_length_a     7.93478
_cell_length_b     7.97892
_cell_length_c     7.93448
_cell_angle_alpha  119.81833
_cell_angle_beta   120.00128
_cell_angle_gamma  90.00000
_cell_volume       356.17303
_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 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25258 0.75928 0.00671 1.00000
  S2 S 0.25258 0.75928 0.50515 1.00000
  S3 S 0.24657 0.23972 0.49314 1.00000
  S4 S 0.75412 0.75928 0.00671 1.00000
  S5 S 0.24588 0.24072 0.99329 1.00000
  S6 S 0.75343 0.76028 0.50686 1.00000
  S7 S 0.74742 0.24072 0.49485 1.00000
  S8 S 0.74742 0.24072 0.99329 1.00000
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