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Nd3S2N

Alexandria ALEX

Alex-ID: agm005757952 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Nd3S2N
Alex-ID
agm005757952
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
260.02
ų
晶胞参数 a
3.8171
Å
晶胞参数 b
3.8171
Å
晶胞参数 c
20.6066
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3S2N
Nd
6.00 · 50.0%
S
4.00 · 33.3%
N
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1956
eV/atom
形成能
-1.9069
eV/atom
校正后总能量
-83.9317
eV
原始总能量
-81.2779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0881
eV
费米能级态密度
3.8043
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1369_spg194

分解产物

Nd2SN NdS

计算时间

2023-08-24 00:06:46.256414

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: agm005757952).

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 agm005757952
data_agm005757952
_cell_length_a     3.81708
_cell_length_b     3.81708
_cell_length_c     20.60659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.01537
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33333 0.66667 0.17536 1.00000
  Nd3 Nd 0.33333 0.66667 0.32464 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.66667 0.33333 0.67536 1.00000
  Nd6 Nd 0.66667 0.33333 0.82464 1.00000
  S1 S 0.33333 0.66667 0.91244 1.00000
  S2 S 0.66667 0.33333 0.08756 1.00000
  S3 S 0.66667 0.33333 0.41244 1.00000
  S4 S 0.33333 0.66667 0.58756 1.00000
  N1 N 0.00000 0.00000 0.25000 1.00000
  N2 N 0.00000 0.00000 0.75000 1.00000
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