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Np4AsHIr2

Alexandria ALEX

Alex-ID: agm006993483 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Np4AsHIr2
Alex-ID
agm006993483
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
339.06
ų
晶胞参数 a
6.9482
Å
晶胞参数 b
6.9482
Å
晶胞参数 c
12.7341
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.53
°

组成

元素组成（原子分数）
组成信息
化学式
Np4AsHIr2
Np
8.00 · 50.0%
As
2.00 · 12.5%
H
2.00 · 12.5%
Ir
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1874
eV/atom
形成能
-0.2293
eV/atom
校正后总能量
-158.4170
eV
原始总能量
-158.4170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
51.7078
总磁矩
31.2120
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

Np2AsH3 NpAs Np NpIr

计算时间

2024-06-04 07:53:42.013152

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: agm006993483).

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 agm006993483
data_agm006993483
_cell_length_a     6.94822
_cell_length_b     6.94822
_cell_length_c     12.73414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.52888
_cell_volume       339.05859
_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 0.23017 0.76983 0.63279 1.00000
  Np2 Np 0.76983 0.23017 0.13279 1.00000
  Np3 Np 0.76983 0.23017 0.36721 1.00000
  Np4 Np 0.23017 0.76983 0.86721 1.00000
  Np5 Np 0.50000 0.50000 0.00000 1.00000
  Np6 Np 0.50000 0.50000 0.50000 1.00000
  Np7 Np 0.05968 0.94032 0.25000 1.00000
  Np8 Np 0.94032 0.05968 0.75000 1.00000
  As1 As 0.40007 0.59993 0.25000 1.00000
  As2 As 0.59993 0.40007 0.75000 1.00000
  H1 H 0.64199 0.35801 0.25000 1.00000
  H2 H 0.35801 0.64199 0.75000 1.00000
  Ir1 Ir 0.13440 0.86560 0.05553 1.00000
  Ir2 Ir 0.86560 0.13440 0.55553 1.00000
  Ir3 Ir 0.86560 0.13440 0.94447 1.00000
  Ir4 Ir 0.13440 0.86560 0.44447 1.00000
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