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Tm3Pu2ThS6

Alexandria ALEX

Alex-ID: agm033102946 · 空间群: C2/m (#12)

基础信息

化学式
Tm3Pu2ThS6
Alex-ID
agm033102946
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
254.65
ų
晶胞参数 a
8.8034
Å
晶胞参数 b
8.8034
Å
晶胞参数 c
7.9085
Å
α 角
75.73
°
β 角
104.27
°
γ 角
154.57
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3Pu2ThS6
Tm
3.00 · 25.0%
Pu
2.00 · 16.7%
Th
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0099
eV/atom
形成能
-2.2150
eV/atom
校正后总能量
-100.8451
eV
原始总能量
-96.8643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
14.6512
总磁矩
11.6883
μB

其他信息

原型 ID

AB2C3D6_166_spg12

分解产物

PuTh5S6 Tm3Pu2S5 Tm2PuS3

计算时间

2025-03-13 02:00:37

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: agm033102946).

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 agm033102946
data_agm033102946
_cell_length_a     8.80341
_cell_length_b     8.80341
_cell_length_c     7.90850
_cell_angle_alpha  75.72598
_cell_angle_beta   104.27402
_cell_angle_gamma  154.56958
_cell_volume       254.64590
_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
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83315 0.16685 0.66714 1.00000
  Tm3 Tm 0.16685 0.83315 0.33286 1.00000
  Pu1 Pu 0.83398 0.16602 0.16835 1.00000
  Pu2 Pu 0.16602 0.83398 0.83165 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.32880 0.67120 0.42255 1.00000
  S2 S 0.66518 0.33482 0.08808 1.00000
  S3 S 0.67120 0.32880 0.57745 1.00000
  S4 S 0.99686 0.00314 0.76255 1.00000
  S5 S 0.00314 0.99686 0.23745 1.00000
  S6 S 0.33482 0.66518 0.91192 1.00000
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