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Nd8P3SeS4

Alexandria ALEX

Alex-ID: agm075755366 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd8P3SeS4
Alex-ID
agm075755366
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
398.96
ų
晶胞参数 a
8.2869
Å
晶胞参数 b
8.2869
Å
晶胞参数 c
8.2869
Å
α 角
59.62
°
β 角
59.62
°
γ 角
59.62
°

组成

元素组成（原子分数）
组成信息
化学式
Nd8P3SeS4
Nd
8.00 · 50.0%
P
3.00 · 18.8%
Se
1.00 · 6.3%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-2.0364
eV/atom
校正后总能量
-106.9914
eV
原始总能量
-104.3376
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
6.5829
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_146_spg166

分解产物

Nd2PSe Nd3PS2

计算时间

2025-03-09 04:51:42

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: agm075755366).

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 agm075755366
data_agm075755366
_cell_length_a     8.28685
_cell_length_b     8.28685
_cell_length_c     8.28685
_cell_angle_alpha  59.62449
_cell_angle_beta   59.62449
_cell_angle_gamma  59.62449
_cell_volume       398.96242
_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 0.74538 0.24807 0.74538 1.00000
  Nd2 Nd 0.25462 0.75193 0.25462 1.00000
  Nd3 Nd 0.24807 0.74538 0.74538 1.00000
  Nd4 Nd 0.75193 0.25462 0.25462 1.00000
  Nd5 Nd 0.74538 0.74538 0.24807 1.00000
  Nd6 Nd 0.25462 0.25462 0.75193 1.00000
  Nd7 Nd 0.24746 0.24746 0.24746 1.00000
  Nd8 Nd 0.75254 0.75254 0.75254 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.50000 1.00000
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