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TmPu(AgS2)2

Alexandria ALEX

Alex-ID: agm004871663 · 空间群: I-4m2 (#119)

基础信息

化学式
TmPu(AgS2)2
Alex-ID
agm004871663
元素数
4
位点数
8
空间群
I-4m2 (#119)
晶系
tetragonal
体积
177.23
ų
晶胞参数 a
5.3935
Å
晶胞参数 b
5.3935
Å
晶胞参数 c
7.1878
Å
α 角
112.04
°
β 角
112.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmPu(AgS2)2
Tm
1.00 · 12.5%
Pu
1.00 · 12.5%
Ag
2.00 · 25.0%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0650
eV/atom
形成能
-1.4833
eV/atom
校正后总能量
-52.8818
eV
原始总能量
-50.2280
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.9605
总磁矩
5.0005
μB

其他信息

原型 ID

ABC2D4_679_spg119

分解产物

PuS2 TmAgS2 Ag

计算时间

2022-07-19 13:59:28.582821

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: agm004871663).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004871663
data_agm004871663
_cell_length_a     5.39348
_cell_length_b     5.39353
_cell_length_c     7.18777
_cell_angle_alpha  112.03803
_cell_angle_beta   112.03608
_cell_angle_gamma  89.99910
_cell_volume       177.22824
_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 0.74999 0.25000 0.49999 1.00000
  Pu1 Pu 0.50000 0.49999 0.00001 1.00000
  Ag1 Ag 0.25003 0.75001 0.50005 1.00000
  Ag2 Ag 0.99997 0.00001 0.99995 1.00000
  S1 S 0.97128 0.47130 0.94255 1.00000
  S2 S 0.52873 0.02871 0.05745 1.00000
  S3 S 0.73109 0.73107 0.46217 1.00000
  S4 S 0.26892 0.26890 0.53783 1.00000
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