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Er2Pu3Fe2

Alexandria ALEX

Alex-ID: agm010010239 · 空间群: C2/m (#12)

基础信息

化学式
Er2Pu3Fe2
Alex-ID
agm010010239
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
146.20
ų
晶胞参数 a
3.4427
Å
晶胞参数 b
7.4503
Å
晶胞参数 c
7.3643
Å
α 角
119.31
°
β 角
76.42
°
γ 角
76.67
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Pu3Fe2
Er
2.00 · 28.6%
Pu
3.00 · 42.9%
Fe
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2455
eV/atom
形成能
0.1387
eV/atom
校正后总能量
-68.0759
eV
原始总能量
-68.0759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
14.6158
总磁矩
1.9351
μB

其他信息

原型 ID

A2B2C3_0_spg12

分解产物

Er2PuFe2 Pu

计算时间

2024-04-17 20:52:29.996333

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: agm010010239).

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 agm010010239
data_agm010010239
_cell_length_a     3.44269
_cell_length_b     7.45026
_cell_length_c     7.36433
_cell_angle_alpha  119.30866
_cell_angle_beta   76.41663
_cell_angle_gamma  76.67138
_cell_volume       146.19675
_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 0.36059 0.77171 0.50784 1.00000
  Er2 Er 0.63941 0.22829 0.49216 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.82924 0.37641 0.96506 1.00000
  Pu3 Pu 0.17076 0.62359 0.03494 1.00000
  Fe1 Fe 0.82105 0.62536 0.73277 1.00000
  Fe2 Fe 0.17895 0.37464 0.26723 1.00000
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