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PmTm2PuSb4

Alexandria ALEX

Alex-ID: agm004843763 · 空间群: P2/m (#10)

基础信息

化学式
PmTm2PuSb4
Alex-ID
agm004843763
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
240.90
ų
晶胞参数 a
4.4068
Å
晶胞参数 b
7.6057
Å
晶胞参数 c
7.6246
Å
α 角
70.50
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmTm2PuSb4
Pm
1.00 · 12.5%
Tm
2.00 · 25.0%
Pu
1.00 · 12.5%
Sb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0140
eV/atom
形成能
-0.9706
eV/atom
校正后总能量
-52.2796
eV
原始总能量
-52.2796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
16.3292
总磁矩
5.0446
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pu4Sb3 TmSb PmSb PuSb2

计算时间

2023-01-28 20:37:21.899178

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: agm004843763).

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 agm004843763
data_agm004843763
_cell_length_a     4.40679
_cell_length_b     7.60566
_cell_length_c     7.62462
_cell_angle_alpha  70.50358
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       240.89810
_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
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.00000 0.75688 0.75017 1.00000
  Sb2 Sb 1.00000 0.24312 0.24982 1.00000
  Sb3 Sb 0.50000 0.75877 0.24462 1.00000
  Sb4 Sb 0.50000 0.24123 0.75538 1.00000
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