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Hf5(NpMn)2

Alexandria ALEX

Alex-ID: agm010021780 · 空间群: C2/m (#12)

基础信息

化学式
Hf5(NpMn)2
Alex-ID
agm010021780
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
170.99
ų
晶胞参数 a
5.6395
Å
晶胞参数 b
5.6395
Å
晶胞参数 c
9.1543
Å
α 角
61.20
°
β 角
61.20
°
γ 角
43.38
°

组成

元素组成(原子分数)
组成信息
化学式
Hf5(NpMn)2
Hf
5.00 · 55.6%
Np
2.00 · 22.2%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2283
eV/atom
形成能
0.1423
eV/atom
校正后总能量
-92.7069
eV
原始总能量
-92.7069
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
14.6940
总磁矩
1.2765
μB

其他信息

原型 ID

A2B2C5_368_spg12

分解产物

Hf Np HfMn2

计算时间

2024-06-04 14:43:38.990875

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: agm010021780).

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 agm010021780
data_agm010021780
_cell_length_a     5.63950
_cell_length_b     5.63950
_cell_length_c     9.15433
_cell_angle_alpha  61.20052
_cell_angle_beta   61.20052
_cell_angle_gamma  43.37943
_cell_volume       170.99129
_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
  Hf1 Hf 0.30191 0.30191 0.27064 1.00000
  Hf2 Hf 0.69809 0.69809 0.72936 1.00000
  Hf3 Hf 0.97552 0.97552 0.35530 1.00000
  Hf4 Hf 0.02448 0.02448 0.64470 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.30806 0.30806 0.92454 1.00000
  Np2 Np 0.69194 0.69194 0.07546 1.00000
  Mn1 Mn 0.33985 0.33985 0.55124 1.00000
  Mn2 Mn 0.66015 0.66015 0.44876 1.00000
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