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Np2CuSnH

Alexandria ALEX

Alex-ID: agm007181365 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Np2CuSnH
Alex-ID
agm007181365
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
158.06
ų
晶胞参数 a
3.6139
Å
晶胞参数 b
6.8601
Å
晶胞参数 c
7.0566
Å
α 角
64.62
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Np2CuSnH
Np
4.00 · 40.0%
Cu
2.00 · 20.0%
Sn
2.00 · 20.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1480
eV/atom
形成能
-0.0099
eV/atom
校正后总能量
-74.6668
eV
原始总能量
-74.6668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
12.2784
总磁矩
1.2852
μB

其他信息

原型 ID

ABCD2_1619_spg11

分解产物

Np2SnH2 Np2Sn Cu

计算时间

2024-03-06 03:10:05.817623

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: agm007181365).

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 agm007181365
data_agm007181365
_cell_length_a     3.61395
_cell_length_b     6.86013
_cell_length_c     7.05662
_cell_angle_alpha  64.62041
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.06422
_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 0.75000 0.95443 0.90027 1.00000
  Np2 Np 0.75000 0.12131 0.48650 1.00000
  Np3 Np 0.25000 0.04557 0.09973 1.00000
  Np4 Np 0.25000 0.87869 0.51350 1.00000
  Cu1 Cu 0.25000 0.36575 0.62242 1.00000
  Cu2 Cu 0.75000 0.63425 0.37758 1.00000
  Sn1 Sn 0.25000 0.51963 0.18142 1.00000
  Sn2 Sn 0.75000 0.48037 0.81858 1.00000
  H1 H 0.25000 0.83178 0.82464 1.00000
  H2 H 0.75000 0.16822 0.17536 1.00000
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