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NaNb2S4I10O

Alexandria ALEX

Alex-ID: agm010223012 · 空间群: P1 (#1)

基础信息

化学式
NaNb2S4I10O
Alex-ID
agm010223012
元素数
5
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
759.00
ų
晶胞参数 a
8.7098
Å
晶胞参数 b
8.5260
Å
晶胞参数 c
11.2175
Å
α 角
85.00
°
β 角
101.72
°
γ 角
111.47
°

组成

元素组成(原子分数)
组成信息
化学式
NaNb2S4I10O
Na
1.00 · 5.6%
Nb
2.00 · 11.1%
S
4.00 · 22.2%
I
10.00 · 55.6%
O
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.1331
eV/atom
形成能
-0.6839
eV/atom
校正后总能量
-70.7381
eV
原始总能量
-67.3820
eV

电子结构

间接带隙
0.1526
eV
直接带隙
0.1729
eV
费米能级态密度
3.8806
总磁矩
1.1746
μB

其他信息

原型 ID

ABC2D4E10_22_spg1

分解产物

Nb3S10I3 Nb(SI)2 Nb2O5 NaI I

计算时间

2024-05-09 03:50:41.009437

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: agm010223012).

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 agm010223012
data_agm010223012
_cell_length_a     8.70984
_cell_length_b     8.52602
_cell_length_c     11.21747
_cell_angle_alpha  85.00018
_cell_angle_beta   101.71664
_cell_angle_gamma  111.46631
_cell_volume       759.00130
_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
  Na1 Na 0.51812 0.09138 0.29837 1.00000
  Nb1 Nb 0.54648 0.39322 0.66582 1.00000
  Nb2 Nb 0.45621 0.60423 0.35259 1.00000
  S1 S 0.05616 0.83908 0.95157 1.00000
  S2 S 0.95579 0.11398 0.01627 1.00000
  S3 S 0.87533 0.94397 0.87140 1.00000
  S4 S 0.13657 0.01062 0.09609 1.00000
  I1 I 0.62517 0.23727 0.88448 1.00000
  I2 I 0.44508 0.60288 0.76783 1.00000
  I3 I 0.88218 0.66096 0.70812 1.00000
  I4 I 0.24425 0.15151 0.60530 1.00000
  I5 I 0.29663 0.77757 0.44733 1.00000
  I6 I 0.72422 0.24466 0.55947 1.00000
  I7 I 0.75867 0.87493 0.38209 1.00000
  I8 I 0.14881 0.35009 0.28221 1.00000
  I9 I 0.59226 0.46149 0.20355 1.00000
  I10 I 0.37820 0.79661 0.10803 1.00000
  O1 O 0.50987 0.50268 0.49948 1.00000
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