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Ac2CePrTe4

Alexandria ALEX

Alex-ID: agm033206552 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ac2CePrTe4
Alex-ID
agm033206552
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
559.69
ų
晶胞参数 a
9.2499
Å
晶胞参数 b
9.2499
Å
晶胞参数 c
9.2213
Å
α 角
60.10
°
β 角
119.90
°
γ 角
119.78
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2CePrTe4
Ac
4.00 · 25.0%
Ce
2.00 · 12.5%
Pr
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
-1.4437
eV/atom
校正后总能量
-86.1028
eV
原始总能量
-86.1028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
21.7673
总磁矩
2.5078
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Ac3PrTe4 Ce3PrTe4

计算时间

2025-02-06 18:16:55

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: agm033206552).

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 agm033206552
data_agm033206552
_cell_length_a     9.24990
_cell_length_b     9.24990
_cell_length_c     9.22132
_cell_angle_alpha  60.10259
_cell_angle_beta   119.89741
_cell_angle_gamma  119.77824
_cell_volume       559.69192
_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
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.24486 0.75514 0.73697 1.00000
  Te2 Te 0.24487 0.75513 0.25276 1.00000
  Te3 Te 0.75513 0.24487 0.74724 1.00000
  Te4 Te 0.75514 0.24486 0.26303 1.00000
  Te5 Te 0.24396 0.23603 0.25397 1.00000
  Te6 Te 0.76397 0.75604 0.25397 1.00000
  Te7 Te 0.23603 0.24396 0.74603 1.00000
  Te8 Te 0.75604 0.76397 0.74603 1.00000
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