Pr4Ga16Cu3

Alexandria ALEX

Alex-ID: agm008197889 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Pr4Ga16Cu3

Alex-ID

agm008197889

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

449.82

Å³

晶胞参数 a

6.3159

晶胞参数 b

6.3159

晶胞参数 c

11.2764

α 角

90.00

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

Pr4Ga16Cu3

4.00 · 17.4%

16.00 · 69.6%

3.00 · 13.0%

能量与稳定性

凸包上方能量

0.0563

eV/atom

形成能

-0.3913

eV/atom

校正后总能量

-89.0856

原始总能量

-89.0856

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8147

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C16_25_spg2

分解产物

Pr2Ga12Cu PrGa3 PrGa3Cu

计算时间

2024-04-21 16:38:20.000467

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: agm008197889).

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 agm008197889
data_agm008197889
_cell_length_a     6.31586
_cell_length_b     6.31586
_cell_length_c     11.27640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.81654
_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 0.50000 0.00000 0.80783 1.00000
  Pr2 Pr 0.00000 0.50000 0.19217 1.00000
  Pr3 Pr 0.00000 0.50000 0.80783 1.00000
  Pr4 Pr 0.50000 0.00000 0.19217 1.00000
  Ga1 Ga 0.00000 0.00000 0.76456 1.00000
  Ga2 Ga 0.28842 0.28842 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.79990 1.00000
  Ga4 Ga 0.71158 0.28842 0.00000 1.00000
  Ga5 Ga 0.50000 0.50000 0.20010 1.00000
  Ga6 Ga 0.71158 0.71158 0.00000 1.00000
  Ga7 Ga 0.00000 0.00000 0.23544 1.00000
  Ga8 Ga 0.74210 0.74210 0.61697 1.00000
  Ga9 Ga 0.74210 0.25790 0.38303 1.00000
  Ga10 Ga 0.25790 0.25790 0.61697 1.00000
  Ga11 Ga 0.25790 0.74210 0.38303 1.00000
  Ga12 Ga 0.28842 0.71158 0.00000 1.00000
  Ga13 Ga 0.74210 0.74210 0.38303 1.00000
  Ga14 Ga 0.74210 0.25790 0.61697 1.00000
  Ga15 Ga 0.25790 0.25790 0.38303 1.00000
  Ga16 Ga 0.25790 0.74210 0.61697 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000

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