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LaPm2PuTe4

Alexandria ALEX

Alex-ID: agm034243934 · 空间群: Imma (#74)

基础信息

化学式
LaPm2PuTe4
Alex-ID
agm034243934
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
511.48
ų
晶胞参数 a
8.9772
Å
晶胞参数 b
8.9772
Å
晶胞参数 c
8.9772
Å
α 角
120.27
°
β 角
119.75
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
LaPm2PuTe4
La
2.00 · 12.5%
Pm
4.00 · 25.0%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-1.3868
eV/atom
校正后总能量
-104.8436
eV
原始总能量
-104.8436
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
26.6593
总磁矩
12.0613
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

La4PmTe5 Pm2PuTe3 La3PuTe4

计算时间

2024-11-26 23:03:40.874012

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: agm034243934).

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 agm034243934
data_agm034243934
_cell_length_a     8.97719
_cell_length_b     8.97719
_cell_length_c     8.97719
_cell_angle_alpha  120.27099
_cell_angle_beta   119.75004
_cell_angle_gamma  89.98238
_cell_volume       511.47735
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.24996 0.24757 0.00239 1.00000
  Te2 Te 0.74518 0.24757 0.49761 1.00000
  Te3 Te 0.25482 0.75243 0.50239 1.00000
  Te4 Te 0.75004 0.75243 0.99761 1.00000
  Te5 Te 0.74887 0.24403 0.99516 1.00000
  Te6 Te 0.74887 0.75372 0.50484 1.00000
  Te7 Te 0.25113 0.24628 0.49516 1.00000
  Te8 Te 0.25113 0.75597 0.00484 1.00000
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