导航

HEAS Data Platform · 材料科学计算数据库

Nd5AsSe4

Alexandria ALEX

Alex-ID: agm060101351 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Nd5AsSe4
Alex-ID
agm060101351
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
269.61
ų
晶胞参数 a
11.1901
Å
晶胞参数 b
11.1901
Å
晶胞参数 c
11.1901
Å
α 角
158.08
°
β 角
148.92
°
γ 角
38.36
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5AsSe4
Nd
5.00 · 50.0%
As
1.00 · 10.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-1.7943
eV/atom
校正后总能量
-60.4167
eV
原始总能量
-60.4167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
5.0003
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_203_spg12

分解产物

Nd6AsSe5 Nd4AsSe3

计算时间

2025-01-17 17:05:01

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: agm060101351).

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 agm060101351
data_agm060101351
_cell_length_a     11.19007
_cell_length_b     11.19007
_cell_length_c     11.19007
_cell_angle_alpha  158.08321
_cell_angle_beta   148.91925
_cell_angle_gamma  38.35625
_cell_volume       269.60923
_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 0.59732 0.09732 0.50000 1.00000
  Nd2 Nd 0.79945 0.29945 0.50000 1.00000
  Nd3 Nd 0.20055 0.70055 0.50000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Nd5 Nd 0.40268 0.90268 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.89952 0.89952 0.00000 1.00000
  Se2 Se 0.30025 0.30025 0.00000 1.00000
  Se3 Se 0.69975 0.69975 0.00000 1.00000
  Se4 Se 0.10048 0.10048 0.00000 1.00000
获取直接链接