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TbHo2(PuS2)3

Alexandria ALEX

Alex-ID: agm033017672 · 空间群: C2/m (#12)

基础信息

化学式
TbHo2(PuS2)3
Alex-ID
agm033017672
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
256.94
ų
晶胞参数 a
8.7809
Å
晶胞参数 b
8.7809
Å
晶胞参数 c
7.8566
Å
α 角
76.95
°
β 角
76.95
°
γ 角
25.85
°

组成

元素组成(原子分数)
组成信息
化学式
TbHo2(PuS2)3
Tb
1.00 · 8.3%
Ho
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-2.2363
eV/atom
校正后总能量
-108.3850
eV
原始总能量
-104.4043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
23.6199
总磁矩
17.1263
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

HoPuS2 Tb2Pu3S5 Ho3Pu2S5

计算时间

2024-11-01 09:49:06.791250

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: agm033017672).

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 agm033017672
data_agm033017672
_cell_length_a     8.78085
_cell_length_b     8.78085
_cell_length_c     7.85662
_cell_angle_alpha  76.95107
_cell_angle_beta   76.95107
_cell_angle_gamma  25.84942
_cell_volume       256.93658
_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 0.50000 1.00000
  Ho1 Ho 0.83308 0.83308 0.33432 1.00000
  Ho2 Ho 0.16692 0.16692 0.66568 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16594 0.16594 0.16725 1.00000
  Pu3 Pu 0.83406 0.83406 0.83275 1.00000
  S1 S 0.33256 0.33256 0.57928 1.00000
  S2 S 0.66702 0.66702 0.91426 1.00000
  S3 S 0.66744 0.66744 0.42072 1.00000
  S4 S 0.00169 0.00169 0.74860 1.00000
  S5 S 0.99831 0.99831 0.25140 1.00000
  S6 S 0.33298 0.33298 0.08574 1.00000
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