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Np3(UMn)4

Alexandria ALEX

Alex-ID: agm009599596 · 空间群: C2/m (#12)

基础信息

化学式
Np3(UMn)4
Alex-ID
agm009599596
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
183.94
ų
晶胞参数 a
5.0881
Å
晶胞参数 b
5.0881
Å
晶胞参数 c
11.2647
Å
α 角
73.63
°
β 角
73.63
°
γ 角
41.41
°

组成

元素组成(原子分数)
组成信息
化学式
Np3(UMn)4
Np
3.00 · 27.3%
U
4.00 · 36.4%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1918
eV/atom
形成能
0.1467
eV/atom
校正后总能量
-119.0399
eV
原始总能量
-119.0398
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.3261
总磁矩
0.0090
μB

其他信息

原型 ID

A3B4C4_142_spg12

分解产物

UMn Np

计算时间

2024-03-31 01:38:21

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: agm009599596).

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 agm009599596
data_agm009599596
_cell_length_a     5.08811
_cell_length_b     5.08811
_cell_length_c     11.26468
_cell_angle_alpha  73.62997
_cell_angle_beta   73.62997
_cell_angle_gamma  41.41120
_cell_volume       183.93642
_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
  Np1 Np 0.85484 0.52960 0.70703 1.00000
  Np2 Np 0.47040 0.14516 0.29297 1.00000
  Np3 Np 0.66311 0.33689 0.00000 1.00000
  U1 U 0.10262 0.77675 0.85236 1.00000
  U2 U 0.04477 0.71958 0.42140 1.00000
  U3 U 0.28042 0.95523 0.57860 1.00000
  U4 U 0.22325 0.89738 0.14764 1.00000
  Mn1 Mn 0.41613 0.08798 0.90071 1.00000
  Mn2 Mn 0.91202 0.58387 0.09929 1.00000
  Mn3 Mn 0.76810 0.44353 0.35071 1.00000
  Mn4 Mn 0.55647 0.23190 0.64929 1.00000
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