导航

HEAS Data Platform · 材料科学计算数据库

NpTeS3

Alexandria ALEX

Alex-ID: agm003729520 · 空间群: C2/m (#12)

基础信息

化学式
NpTeS3
Alex-ID
agm003729520
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
271.80
ų
晶胞参数 a
4.2268
Å
晶胞参数 b
6.9242
Å
晶胞参数 c
9.5245
Å
α 角
90.41
°
β 角
102.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpTeS3
Np
2.00 · 20.0%
Te
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1669
eV/atom
形成能
-1.0496
eV/atom
校正后总能量
-67.4254
eV
原始总能量
-63.4446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
18.9535
总磁矩
5.9560
μB

其他信息

原型 ID

ABC3_5039_spg12

分解产物

NpS3 Te

计算时间

2022-04-18 02:32:31.261883

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: agm003729520).

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 agm003729520
data_agm003729520
_cell_length_a     4.22676
_cell_length_b     6.92422
_cell_length_c     9.52445
_cell_angle_alpha  90.41360
_cell_angle_beta   102.82005
_cell_angle_gamma  90.00000
_cell_volume       271.79581
_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
  Np1 Np 0.77036 0.75334 0.54071 1.00000
  Np2 Np 0.22964 0.24666 0.45929 1.00000
  Te1 Te 0.50682 0.72509 0.01364 1.00000
  Te2 Te 0.49318 0.27491 0.98636 1.00000
  S1 S 0.93907 0.76522 0.87814 1.00000
  S2 S 0.06093 0.23478 0.12186 1.00000
  S3 S 0.32227 0.95345 0.64454 1.00000
  S4 S 0.67773 0.04655 0.35546 1.00000
  S5 S 0.19261 0.61636 0.38522 1.00000
  S6 S 0.80739 0.38364 0.61478 1.00000
获取直接链接