Pr2CuGeSe5

Alexandria ALEX

Alex-ID: agm005149274 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Pr2CuGeSe5

Alex-ID

agm005149274

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

448.32

Å³

晶胞参数 a

4.1944

晶胞参数 b

9.3026

晶胞参数 c

11.7936

α 角

90.00

β 角

90.00

γ 角

103.03

组成

元素组成（原子分数）

组成信息

化学式

Pr2CuGeSe5

4.00 · 22.2%

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0862

eV/atom

形成能

-1.0991

eV/atom

校正后总能量

-91.3809

原始总能量

-91.3809

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.0986

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5_198_spg36

分解产物

Pr3CuGeSe7 Cu GeSe

计算时间

2023-01-20 01:38:02.159817

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: agm005149274).

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 agm005149274
data_agm005149274
_cell_length_a     4.19437
_cell_length_b     9.30263
_cell_length_c     11.79356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.02877
_cell_volume       448.32326
_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
  Pr1 Pr 0.87788 0.75577 0.79371 1.00000
  Pr2 Pr 0.11364 0.22729 0.67298 1.00000
  Pr3 Pr 0.12212 0.24423 0.29371 1.00000
  Pr4 Pr 0.88636 0.77271 0.17298 1.00000
  Cu1 Cu 0.74506 0.49012 0.60711 1.00000
  Cu2 Cu 0.25494 0.50988 0.10711 1.00000
  Ge1 Ge 0.59160 0.18319 0.96633 1.00000
  Ge2 Ge 0.40840 0.81681 0.46633 1.00000
  Se1 Se 0.36050 0.72100 0.98617 1.00000
  Se2 Se 0.69619 0.39239 0.81661 1.00000
  Se3 Se 0.50683 0.01366 0.78280 1.00000
  Se4 Se 0.30626 0.61251 0.63609 1.00000
  Se5 Se 0.96034 0.92069 0.56218 1.00000
  Se6 Se 0.63950 0.27900 0.48617 1.00000
  Se7 Se 0.30381 0.60761 0.31661 1.00000
  Se8 Se 0.49317 0.98634 0.28280 1.00000
  Se9 Se 0.69374 0.38749 0.13609 1.00000
  Se10 Se 0.03966 0.07931 0.06218 1.00000

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