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Nd4SnAs2H

Alexandria ALEX

Alex-ID: agm007457345 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Nd4SnAs2H
Alex-ID
agm007457345
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
431.03
ų
晶胞参数 a
7.3496
Å
晶胞参数 b
7.3496
Å
晶胞参数 c
14.4948
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.60
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4SnAs2H
Nd
8.00 · 50.0%
Sn
2.00 · 12.5%
As
4.00 · 25.0%
H
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
-1.0989
eV/atom
校正后总能量
-88.8442
eV
原始总能量
-88.8442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.6763
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_340_spg63

分解产物

Nd10Sn6As NdH2 NdAs

计算时间

2024-05-09 21:56:20.833888

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: agm007457345).

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 agm007457345
data_agm007457345
_cell_length_a     7.34959
_cell_length_b     7.34959
_cell_length_c     14.49480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.59754
_cell_volume       431.03073
_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
  Nd1 Nd 0.73192 0.26808 0.12039 1.00000
  Nd2 Nd 0.26808 0.73192 0.62039 1.00000
  Nd3 Nd 0.26808 0.73192 0.87961 1.00000
  Nd4 Nd 0.73192 0.26808 0.37961 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
  Nd6 Nd 0.00000 0.00000 0.00000 1.00000
  Nd7 Nd 0.56585 0.43415 0.75000 1.00000
  Nd8 Nd 0.43415 0.56585 0.25000 1.00000
  Sn1 Sn 0.89384 0.10616 0.75000 1.00000
  Sn2 Sn 0.10616 0.89384 0.25000 1.00000
  As1 As 0.63582 0.36418 0.55959 1.00000
  As2 As 0.36418 0.63582 0.05959 1.00000
  As3 As 0.36418 0.63582 0.44041 1.00000
  As4 As 0.63582 0.36418 0.94041 1.00000
  H1 H 0.15829 0.84171 0.75000 1.00000
  H2 H 0.84171 0.15829 0.25000 1.00000
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