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Na2TiAsS4

Alexandria ALEX

Alex-ID: agm004763232 · 空间群: I-4 (#82)

基础信息

化学式
Na2TiAsS4
Alex-ID
agm004763232
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
211.22
ų
晶胞参数 a
6.2627
Å
晶胞参数 b
6.2667
Å
晶胞参数 c
6.9668
Å
α 角
116.61
°
β 角
116.72
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
Na2TiAsS4
Na
2.00 · 25.0%
Ti
1.00 · 12.5%
As
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2042
eV/atom
形成能
-1.1301
eV/atom
校正后总能量
-40.7332
eV
原始总能量
-38.0793
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
2.1559
总磁矩
0.9688
μB

其他信息

原型 ID

ABC2D4_565_spg1

分解产物

NaAsS2 Na3AsS3 Na3(TiS2)5 As

计算时间

2023-01-26 09:35:32.916801

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: agm004763232).

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 agm004763232
data_agm004763232
_cell_length_a     6.26275
_cell_length_b     6.26674
_cell_length_c     6.96675
_cell_angle_alpha  116.61183
_cell_angle_beta   116.72287
_cell_angle_gamma  90.05793
_cell_volume       211.21554
_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 0.48588 0.98574 0.97157 1.00000
  Na2 Na 0.23586 0.23573 0.47164 1.00000
  Ti1 Ti 0.73602 0.73587 0.47173 1.00000
  As1 As 0.98594 0.48603 0.97192 1.00000
  S1 S 0.65842 0.61739 0.71022 1.00000
  S2 S 0.85446 0.42046 0.23376 1.00000
  S3 S 0.37906 0.81380 0.23399 1.00000
  S4 S 0.05141 0.09203 0.70929 1.00000
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