Ce2Pr(ThSe2)3

Alexandria ALEX

Alex-ID: agm034304532 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce2Pr(ThSe2)3

Alex-ID

agm034304532

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

317.07

Å³

晶胞参数 a

9.4038

晶胞参数 b

9.4038

晶胞参数 c

8.4871

α 角

77.25

β 角

102.75

γ 角

154.30

组成

元素组成（原子分数）

组成信息

化学式

Ce2Pr(ThSe2)3

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0121

eV/atom

形成能

-1.6789

eV/atom

校正后总能量

-80.0092

原始总能量

-80.0092

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

16.8660

总磁矩

1.9326

μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

CeThSe2 CeTh3Se4 Ce2Pr3Se5

计算时间

2025-01-16 04:27:42

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: agm034304532).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034304532
data_agm034304532
_cell_length_a     9.40376
_cell_length_b     9.40376
_cell_length_c     8.48710
_cell_angle_alpha  77.25226
_cell_angle_beta   102.74774
_cell_angle_gamma  154.29611
_cell_volume       317.06883
_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 0.83414 0.16586 0.16687 1.00000
  Ce2 Ce 0.16586 0.83414 0.83313 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16770 0.83230 0.33739 1.00000
  Th3 Th 0.83230 0.16770 0.66261 1.00000
  Se1 Se 0.33200 0.66800 0.91551 1.00000
  Se2 Se 0.66611 0.33389 0.58723 1.00000
  Se3 Se 0.66800 0.33200 0.08449 1.00000
  Se4 Se 0.99957 0.00043 0.74884 1.00000
  Se5 Se 0.00043 0.99957 0.25116 1.00000
  Se6 Se 0.33389 0.66611 0.41277 1.00000

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