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Np4Co2GeH

Alexandria ALEX

Alex-ID: agm007453038 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Np4Co2GeH
Alex-ID
agm007453038
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
295.94
ų
晶胞参数 a
5.6268
Å
晶胞参数 b
5.6268
Å
晶胞参数 c
12.9702
Å
α 角
90.00
°
β 角
90.00
°
γ 角
133.89
°

组成

元素组成（原子分数）
组成信息
化学式
Np4Co2GeH
Np
8.00 · 50.0%
Co
4.00 · 25.0%
Ge
2.00 · 12.5%
H
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.3609
eV/atom
形成能
0.1165
eV/atom
校正后总能量
-145.8718
eV
原始总能量
-145.8718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
42.4589
总磁矩
28.9834
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

NpCoGeH Np2Ge NpCo NpH3

计算时间

2024-06-24 12:03:59.761734

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: agm007453038).

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 agm007453038
data_agm007453038
_cell_length_a     5.62676
_cell_length_b     5.62676
_cell_length_c     12.97024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.88918
_cell_volume       295.94311
_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 0.21438 0.78562 0.11639 1.00000
  Np2 Np 0.78562 0.21438 0.61639 1.00000
  Np3 Np 0.78562 0.21438 0.88361 1.00000
  Np4 Np 0.21438 0.78562 0.38361 1.00000
  Np5 Np 0.50000 0.50000 0.50000 1.00000
  Np6 Np 0.50000 0.50000 0.00000 1.00000
  Np7 Np 0.08645 0.91355 0.75000 1.00000
  Np8 Np 0.91355 0.08645 0.25000 1.00000
  Co1 Co 0.09809 0.90191 0.56275 1.00000
  Co2 Co 0.90191 0.09809 0.06275 1.00000
  Co3 Co 0.90191 0.09809 0.43725 1.00000
  Co4 Co 0.09809 0.90191 0.93725 1.00000
  Ge1 Ge 0.38461 0.61539 0.75000 1.00000
  Ge2 Ge 0.61539 0.38461 0.25000 1.00000
  H1 H 0.65086 0.34914 0.75000 1.00000
  H2 H 0.34914 0.65086 0.25000 1.00000
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