Ce2PrThSb4

Alexandria ALEX

Alex-ID: agm004843571 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Ce2PrThSb4

Alex-ID

agm004843571

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

260.89

Å³

晶胞参数 a

4.5126

晶胞参数 b

7.8468

晶胞参数 c

7.8104

α 角

70.62

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

Ce2PrThSb4

2.00 · 25.0%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0003

eV/atom

形成能

-1.0628

eV/atom

校正后总能量

-49.0660

原始总能量

-49.0660

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

15.2481

总磁矩

1.8544

μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Ce3ThSb4 Pr3ThSb4

计算时间

2022-07-19 16:11:52.964261

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: agm004843571).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004843571
data_agm004843571
_cell_length_a     4.51256
_cell_length_b     7.84684
_cell_length_c     7.81036
_cell_angle_alpha  70.62116
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       260.89108
_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
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.75285 0.74691 1.00000
  Sb2 Sb 1.00000 0.24715 0.25309 1.00000
  Sb3 Sb 0.50000 0.75135 0.25120 1.00000
  Sb4 Sb 0.50000 0.24865 0.74880 1.00000

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