导航

HEAS Data Platform · 材料科学计算数据库

Na3La2CeS6

Alexandria ALEX

Alex-ID: agm027900712 · 空间群: C2/m (#12)

基础信息

化学式
Na3La2CeS6
Alex-ID
agm027900712
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
305.76
ų
晶胞参数 a
9.2495
Å
晶胞参数 b
9.2495
Å
晶胞参数 c
8.2382
Å
α 角
78.80
°
β 角
101.20
°
γ 角
153.72
°

组成

元素组成(原子分数)
组成信息
化学式
Na3La2CeS6
Na
3.00 · 25.0%
La
2.00 · 16.7%
Ce
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-2.1452
eV/atom
校正后总能量
-70.2535
eV
原始总能量
-66.2727
eV

电子结构

间接带隙
0.0864
eV
直接带隙
0.0864
eV
费米能级态密度
5.7735
总磁矩
1.0136
μB

其他信息

原型 ID

AB2C3D6_598_spg1

分解产物

NaCeS2 NaLaS2

计算时间

2025-02-27 11:49:47

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: agm027900712).

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 agm027900712
data_agm027900712
_cell_length_a     9.24952
_cell_length_b     9.24952
_cell_length_c     8.23821
_cell_angle_alpha  78.80210
_cell_angle_beta   101.19790
_cell_angle_gamma  153.72311
_cell_volume       305.75841
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16628 0.83372 0.83345 1.00000
  Na3 Na 0.83372 0.16628 0.16655 1.00000
  La1 La 0.16619 0.83381 0.33216 1.00000
  La2 La 0.83381 0.16619 0.66784 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66164 0.33836 0.08965 1.00000
  S2 S 0.32999 0.67001 0.42496 1.00000
  S3 S 0.33836 0.66164 0.91035 1.00000
  S4 S 0.99729 0.00271 0.76297 1.00000
  S5 S 0.00271 0.99729 0.23703 1.00000
  S6 S 0.67001 0.32999 0.57504 1.00000
获取直接链接