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Pm5Mg4Ni

Alexandria ALEX

Alex-ID: agm003644367 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pm5Mg4Ni
Alex-ID
agm003644367
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
270.75
ų
晶胞参数 a
3.7290
Å
晶胞参数 b
3.7290
Å
晶胞参数 c
19.4714
Å
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
Pm5Mg4Ni
Pm
5.00 · 50.0%
Mg
4.00 · 40.0%
Ni
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0360
eV/atom
形成能
-0.1223
eV/atom
校正后总能量
-37.1384
eV
原始总能量
-37.1384
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
9.3634
总磁矩
-0.0002
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

PmMg Pm11Mg9Ni4 Pm4MgNi

计算时间

2022-04-06 20:26:46.582103

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: agm003644367).

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 agm003644367
data_agm003644367
_cell_length_a     3.72897
_cell_length_b     3.72897
_cell_length_c     19.47144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.75432
_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 0.50000 0.50000 0.08264 1.00000
  Pm2 Pm 0.50000 0.50000 0.29297 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.70703 1.00000
  Pm5 Pm 0.50000 0.50000 0.91736 1.00000
  Mg1 Mg 0.00000 0.00000 0.19008 1.00000
  Mg2 Mg 0.00000 0.00000 0.39616 1.00000
  Mg3 Mg 0.00000 0.00000 0.60384 1.00000
  Mg4 Mg 0.00000 0.00000 0.80992 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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