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Pm3ErMg3

Alexandria ALEX

Alex-ID: agm005993347 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pm3ErMg3
Alex-ID
agm005993347
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
430.37
ų
晶胞参数 a
7.7922
Å
晶胞参数 b
7.7922
Å
晶胞参数 c
7.0960
Å
α 角
89.99
°
β 角
89.99
°
γ 角
92.72
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3ErMg3
Pm
6.00 · 42.9%
Er
2.00 · 14.3%
Mg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1589
eV/atom
形成能
0.0693
eV/atom
校正后总能量
-46.2274
eV
原始总能量
-46.2274
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
10.6802
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

PmEr8 Er2Mg PmMg

计算时间

2023-08-07 20:43:22.850530

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: agm005993347).

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 agm005993347
data_agm005993347
_cell_length_a     7.79222
_cell_length_b     7.79222
_cell_length_c     7.09599
_cell_angle_alpha  89.99081
_cell_angle_beta   89.99081
_cell_angle_gamma  92.72024
_cell_volume       430.37366
_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 0.00003 0.00003 0.75315 1.00000
  Pm2 Pm 0.49990 0.00008 0.25281 1.00000
  Pm3 Pm 0.00008 0.49990 0.25281 1.00000
  Pm4 Pm 0.50010 0.99992 0.74719 1.00000
  Pm5 Pm 0.99992 0.50010 0.74719 1.00000
  Pm6 Pm 0.99997 0.99997 0.24685 1.00000
  Er1 Er 0.31008 0.31008 0.99976 1.00000
  Er2 Er 0.68992 0.68992 0.00024 1.00000
  Mg1 Mg 0.28265 0.28265 0.49998 1.00000
  Mg2 Mg 0.31356 0.68644 0.50000 1.00000
  Mg3 Mg 0.68644 0.31356 0.50000 1.00000
  Mg4 Mg 0.25686 0.74314 1.00000 1.00000
  Mg5 Mg 0.74314 0.25686 0.00000 1.00000
  Mg6 Mg 0.71735 0.71735 0.50002 1.00000
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