导航

HEAS Data Platform · 材料科学计算数据库

NpCrSe4

Alexandria ALEX

Alex-ID: agm003744934 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
NpCrSe4
Alex-ID
agm003744934
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
295.03
ų
晶胞参数 a
7.2838
Å
晶胞参数 b
6.0442
Å
晶胞参数 c
7.6600
Å
α 角
90.00
°
β 角
118.97
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NpCrSe4
Np
2.00 · 16.7%
Cr
2.00 · 16.7%
Se
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1581
eV/atom
形成能
-0.6246
eV/atom
校正后总能量
-80.5487
eV
原始总能量
-80.5487
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
17.6960
总磁矩
9.9915
μB

其他信息

原型 ID

ABC4_714_spg14

分解产物

Cr5Se8 Np2Se5 NpSe2

计算时间

2022-04-18 10:47:07.060924

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: agm003744934).

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 agm003744934
data_agm003744934
_cell_length_a     7.28378
_cell_length_b     6.04421
_cell_length_c     7.66001
_cell_angle_alpha  90.00000
_cell_angle_beta   118.96963
_cell_angle_gamma  90.00000
_cell_volume       295.03418
_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 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.85083 0.75026 0.21007 1.00000
  Se2 Se 0.64917 0.25026 0.78993 1.00000
  Se3 Se 0.18183 0.25716 0.33865 1.00000
  Se4 Se 0.31817 0.75716 0.66135 1.00000
  Se5 Se 0.14917 0.24974 0.78993 1.00000
  Se6 Se 0.35083 0.74974 0.21007 1.00000
  Se7 Se 0.81817 0.74284 0.66135 1.00000
  Se8 Se 0.68183 0.24284 0.33865 1.00000
获取直接链接