Pm3(CuGe)4

Alexandria ALEX

Alex-ID: agm003377079 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Pm3(CuGe)4

Alex-ID

agm003377079

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

213.06

Å³

晶胞参数 a

4.1700

晶胞参数 b

4.2111

晶胞参数 c

12.4925

α 角

80.23

β 角

80.38

γ 角

89.97

组成

元素组成（原子分数）

组成信息

化学式

Pm3(CuGe)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0113

eV/atom

形成能

-0.5836

eV/atom

校正后总能量

-55.7805

原始总能量

-55.7805

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5401

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_0_spg71

分解产物

Pm3(CuGe)4

计算时间

2022-02-09 02:31:02.719469

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: agm003377079).

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 agm003377079
data_agm003377079
_cell_length_a     4.16996
_cell_length_b     4.21109
_cell_length_c     12.49248
_cell_angle_alpha  80.23315
_cell_angle_beta   80.38117
_cell_angle_gamma  89.96663
_cell_volume       213.06308
_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
  Pm1 Pm 0.15220 0.65150 0.69694 1.00000
  Pm2 Pm 0.84782 0.34852 0.30306 1.00000
  Pm3 Pm 0.00003 0.00002 0.99999 1.00000
  Cu1 Cu 0.59669 0.09626 0.80748 1.00000
  Cu2 Cu 0.25067 0.24934 0.49975 1.00000
  Cu3 Cu 0.74934 0.75068 0.50027 1.00000
  Cu4 Cu 0.40333 0.90376 0.19251 1.00000
  Ge1 Ge 0.55294 0.55196 0.89582 1.00000
  Ge2 Ge 0.44711 0.44807 0.10417 1.00000
  Ge3 Ge 0.30487 0.80508 0.38926 1.00000
  Ge4 Ge 0.69515 0.19495 0.61075 1.00000

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