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ErPu2MgPt4

Alexandria ALEX

Alex-ID: agm044393669 · 空间群: Fmm2 (#42)

基础信息

化学式
ErPu2MgPt4
Alex-ID
agm044393669
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
173.15
ų
晶胞参数 a
6.8725
Å
晶胞参数 b
5.6528
Å
晶胞参数 c
6.6362
Å
α 角
67.46
°
β 角
49.44
°
γ 角
63.11
°

组成

元素组成(原子分数)
组成信息
化学式
ErPu2MgPt4
Er
1.00 · 12.5%
Pu
2.00 · 25.0%
Mg
1.00 · 12.5%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1254
eV/atom
形成能
-0.8001
eV/atom
校正后总能量
-65.5745
eV
原始总能量
-65.5745
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
19.4582
总磁矩
10.1791
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

PuPt ErPt MgPt

计算时间

2024-09-14 01:56:44.706222

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: agm044393669).

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 agm044393669
data_agm044393669
_cell_length_a     6.87246
_cell_length_b     5.65275
_cell_length_c     6.63618
_cell_angle_alpha  67.45793
_cell_angle_beta   49.43605
_cell_angle_gamma  63.10602
_cell_volume       173.14650
_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 0.92577 0.92577 0.07423 1.00000
  Pu1 Pu 0.14589 0.14589 0.35411 1.00000
  Pu2 Pu 0.64589 0.64589 0.85411 1.00000
  Mg1 Mg 0.53471 0.53471 0.46529 1.00000
  Pt1 Pt 0.04253 0.41523 0.95747 1.00000
  Pt2 Pt 0.41523 0.04253 0.58477 1.00000
  Pt3 Pt 0.16933 0.61797 0.38203 1.00000
  Pt4 Pt 0.61797 0.16933 0.83067 1.00000
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