导航

HEAS Data Platform · 材料科学计算数据库

Er2Np7

Alexandria ALEX

Alex-ID: agm009043371 · 空间群: P-1 (#2)

基础信息

化学式
Er2Np7
Alex-ID
agm009043371
元素数
2
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
182.70
ų
晶胞参数 a
6.1528
Å
晶胞参数 b
7.1969
Å
晶胞参数 c
6.0108
Å
α 角
120.35
°
β 角
85.18
°
γ 角
124.08
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Np7
Er
2.00 · 22.2%
Np
7.00 · 77.8%

能量与稳定性

凸包上方能量
0.2057
eV/atom
形成能
0.2057
eV/atom
校正后总能量
-97.8600
eV
原始总能量
-97.8599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
21.4535
总磁矩
-0.0567
μB

其他信息

原型 ID

A2B7_168_spg12

分解产物

Np Er

计算时间

2024-03-24 19:22:27.802029

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: agm009043371).

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 agm009043371
data_agm009043371
_cell_length_a     6.15279
_cell_length_b     7.19689
_cell_length_c     6.01076
_cell_angle_alpha  120.35220
_cell_angle_beta   85.17601
_cell_angle_gamma  124.08092
_cell_volume       182.70491
_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 0.67617 0.25561 0.47960 1.00000
  Er2 Er 0.32383 0.74439 0.52040 1.00000
  Np1 Np 0.85322 0.79323 0.50126 1.00000
  Np2 Np 0.14678 0.20677 0.49874 1.00000
  Np3 Np 0.50380 0.64811 0.94563 1.00000
  Np4 Np 0.49620 0.35189 0.05437 1.00000
  Np5 Np 0.14015 0.70909 0.00925 1.00000
  Np6 Np 0.85985 0.29091 0.99075 1.00000
  Np7 Np 0.00000 0.00000 0.00000 1.00000
获取直接链接