导航

HEAS Data Platform · 材料科学计算数据库

Pr(Mg3Cu)2

Alexandria ALEX

Alex-ID: agm005657363 · 空间群: Immm (#71)

基础信息

化学式
Pr(Mg3Cu)2
Alex-ID
agm005657363
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
203.81
ų
晶胞参数 a
4.7467
Å
晶胞参数 b
6.9772
Å
晶胞参数 c
6.9772
Å
α 角
78.44
°
β 角
70.29
°
γ 角
70.29
°

组成

元素组成(原子分数)
组成信息
化学式
Pr(Mg3Cu)2
Pr
1.00 · 11.1%
Mg
6.00 · 66.7%
Cu
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1169
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-22.7130
eV
原始总能量
-22.7130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7816
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1962_spg71

分解产物

PrMg2Cu PrMg3 Mg2Cu

计算时间

2023-07-08 15:47:01.373922

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: agm005657363).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005657363
data_agm005657363
_cell_length_a     4.74666
_cell_length_b     6.97719
_cell_length_c     6.97719
_cell_angle_alpha  78.43661
_cell_angle_beta   70.29107
_cell_angle_gamma  70.29107
_cell_volume       203.80983
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.20775 0.12793 0.45645 1.00000
  Mg2 Mg 0.79225 0.87207 0.54355 1.00000
  Mg3 Mg 0.79225 0.54355 0.87207 1.00000
  Mg4 Mg 0.50000 0.69264 0.30737 1.00000
  Mg5 Mg 0.50000 0.30737 0.69264 1.00000
  Mg6 Mg 0.20775 0.45645 0.12793 1.00000
  Cu1 Cu 0.29101 0.70918 0.70918 1.00000
  Cu2 Cu 0.70899 0.29082 0.29082 1.00000
获取直接链接