导航

HEAS Data Platform · 材料科学计算数据库

Pm3ErMg

Alexandria ALEX

Alex-ID: agm005776286 · 空间群: C2/m (#12)

基础信息

化学式
Pm3ErMg
Alex-ID
agm005776286
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
323.21
ų
晶胞参数 a
3.5318
Å
晶胞参数 b
8.5456
Å
晶胞参数 c
11.4261
Å
α 角
108.21
°
β 角
98.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3ErMg
Pm
6.00 · 60.0%
Er
2.00 · 20.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1075
eV/atom
形成能
0.0638
eV/atom
校正后总能量
-40.1808
eV
原始总能量
-40.1808
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
14.6050
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6477_spg12

分解产物

PmEr2 Pm PmMg

计算时间

2023-07-04 18:19:25.560700

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: agm005776286).

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 agm005776286
data_agm005776286
_cell_length_a     3.53177
_cell_length_b     8.54559
_cell_length_c     11.42614
_cell_angle_alpha  108.21229
_cell_angle_beta   98.89056
_cell_angle_gamma  90.00000
_cell_volume       323.21245
_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 0.01741 0.22334 0.03483 1.00000
  Pm2 Pm 0.98259 0.77666 0.96517 1.00000
  Pm3 Pm 0.37857 0.96247 0.75713 1.00000
  Pm4 Pm 0.62143 0.03753 0.24287 1.00000
  Pm5 Pm 0.17646 0.44172 0.35291 1.00000
  Pm6 Pm 0.82354 0.55828 0.64709 1.00000
  Er1 Er 0.73426 0.81954 0.46851 1.00000
  Er2 Er 0.26574 0.18046 0.53149 1.00000
  Mg1 Mg 0.57611 0.59920 0.15222 1.00000
  Mg2 Mg 0.42389 0.40080 0.84778 1.00000
获取直接链接