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Ce2Np2Mn3

Alexandria ALEX

Alex-ID: agm009968616 · 空间群: P1 (#1)

基础信息

化学式
Ce2Np2Mn3
Alex-ID
agm009968616
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
252.42
ų
晶胞参数 a
6.8984
Å
晶胞参数 b
6.4087
Å
晶胞参数 c
7.4586
Å
α 角
79.34
°
β 角
68.04
°
γ 角
55.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Np2Mn3
Ce
4.00 · 28.6%
Np
4.00 · 28.6%
Mn
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1669
eV/atom
形成能
0.1669
eV/atom
校正后总能量
-128.1799
eV
原始总能量
-128.1799
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
24.5931
总磁矩
-0.3981
μB

其他信息

原型 ID

A2B2C3_1708_spg1

分解产物

Ce Np Mn

计算时间

2024-03-31 03:56:00

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: agm009968616).

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 agm009968616
data_agm009968616
_cell_length_a     6.89841
_cell_length_b     6.40872
_cell_length_c     7.45857
_cell_angle_alpha  79.33813
_cell_angle_beta   68.04205
_cell_angle_gamma  55.67375
_cell_volume       252.41728
_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
  Ce1 Ce 0.82018 0.22566 0.58883 1.00000
  Ce2 Ce 0.83977 0.10357 0.10154 1.00000
  Ce3 Ce 0.32862 0.15380 0.34451 1.00000
  Ce4 Ce 0.78722 0.56561 0.20718 1.00000
  Np1 Np 0.25101 0.91734 0.78800 1.00000
  Np2 Np 0.09861 0.64368 0.41402 1.00000
  Np3 Np 0.48869 0.05648 0.95085 1.00000
  Np4 Np 0.40474 0.60812 0.53436 1.00000
  Mn1 Mn 0.32257 0.73001 0.16753 1.00000
  Mn2 Mn 0.12529 0.30524 0.76136 1.00000
  Mn3 Mn 0.70784 0.84160 0.52989 1.00000
  Mn4 Mn 0.31261 0.44943 0.95732 1.00000
  Mn5 Mn 0.62364 0.61283 0.84141 1.00000
  Mn6 Mn 0.88919 0.78664 0.81320 1.00000
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