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Er2MnPd8

Alexandria ALEX

Alex-ID: agm003532829 · 空间群: Immm (#71)

基础信息

化学式
Er2MnPd8
Alex-ID
agm003532829
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
192.26
ų
晶胞参数 a
4.5152
Å
晶胞参数 b
6.1433
Å
晶胞参数 c
7.8658
Å
α 角
112.07
°
β 角
106.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2MnPd8
Er
2.00 · 18.2%
Mn
1.00 · 9.1%
Pd
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1663
eV/atom
形成能
-0.5486
eV/atom
校正后总能量
-65.8725
eV
原始总能量
-65.8725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
4.1838
总磁矩
4.4916
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

MnPd2 ErPd3

计算时间

2022-03-15 23:22:50.362254

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: agm003532829).

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 agm003532829
data_agm003532829
_cell_length_a     4.51522
_cell_length_b     6.14332
_cell_length_c     7.86576
_cell_angle_alpha  112.06947
_cell_angle_beta   106.67948
_cell_angle_gamma  90.00000
_cell_volume       192.25565
_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
  Er1 Er 0.80280 0.30766 0.60559 1.00000
  Er2 Er 0.19720 0.69234 0.39441 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.37004 0.59288 0.74008 1.00000
  Pd2 Pd 0.63631 0.86619 0.27263 1.00000
  Pd3 Pd 0.83042 0.82842 0.66083 1.00000
  Pd4 Pd 0.99760 0.26342 0.99519 1.00000
  Pd5 Pd 0.16958 0.17158 0.33917 1.00000
  Pd6 Pd 0.36369 0.13381 0.72737 1.00000
  Pd7 Pd 0.62996 0.40712 0.25992 1.00000
  Pd8 Pd 0.00241 0.73658 0.00481 1.00000
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