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NbPS3

Alexandria ALEX

Alex-ID: agm005776903 · 空间群: Pnma (#62)

基础信息

化学式
NbPS3
Alex-ID
agm005776903
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
483.80
ų
晶胞参数 a
3.3474
Å
晶胞参数 b
11.3086
Å
晶胞参数 c
12.7808
Å
α 角
90.00
°
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
NbPS3
Nb
4.00 · 20.0%
P
4.00 · 20.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1254
eV/atom
形成能
-0.9613
eV/atom
校正后总能量
-130.6745
eV
原始总能量
-122.7130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
7.4205
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8680_spg62

分解产物

P4S3 Nb27S50 Nb(PS4)2

计算时间

2023-07-05 12:58:10.278694

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: agm005776903).

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 agm005776903
data_agm005776903
_cell_length_a     3.34736
_cell_length_b     11.30865
_cell_length_c     12.78075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.80388
_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
  Nb1 Nb 0.75000 0.40122 0.52805 1.00000
  Nb2 Nb 0.25000 0.90122 0.97195 1.00000
  Nb3 Nb 0.25000 0.59878 0.47195 1.00000
  Nb4 Nb 0.75000 0.09878 0.02805 1.00000
  P1 P 0.25000 0.14626 0.61636 1.00000
  P2 P 0.75000 0.64626 0.88364 1.00000
  P3 P 0.75000 0.85374 0.38364 1.00000
  P4 P 0.25000 0.35374 0.11636 1.00000
  S1 S 0.25000 0.40330 0.38607 1.00000
  S2 S 0.75000 0.90330 0.11393 1.00000
  S3 S 0.75000 0.59670 0.61393 1.00000
  S4 S 0.25000 0.09670 0.88607 1.00000
  S5 S 0.75000 0.16242 0.50025 1.00000
  S6 S 0.25000 0.66242 0.99975 1.00000
  S7 S 0.25000 0.83758 0.49975 1.00000
  S8 S 0.75000 0.33758 0.00025 1.00000
  S9 S 0.25000 0.32602 0.66660 1.00000
  S10 S 0.75000 0.82602 0.83340 1.00000
  S11 S 0.75000 0.67398 0.33340 1.00000
  S12 S 0.25000 0.17398 0.16660 1.00000
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