导航

HEAS Data Platform · 材料科学计算数据库

NaLa5Te6

Alexandria ALEX

Alex-ID: agm040846071 · 空间群: C2/m (#12)

基础信息

化学式
NaLa5Te6
Alex-ID
agm040846071
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
408.91
ų
晶胞参数 a
10.2539
Å
晶胞参数 b
10.2539
Å
晶胞参数 c
9.1723
Å
α 角
77.22
°
β 角
102.78
°
γ 角
154.19
°

组成

元素组成(原子分数)
组成信息
化学式
NaLa5Te6
Na
1.00 · 8.3%
La
5.00 · 41.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-1.5372
eV/atom
校正后总能量
-63.2529
eV
原始总能量
-63.2529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0185
eV
费米能级态密度
5.8133
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

NaLa3Te4 LaTe

计算时间

2025-01-05 19:08:32

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: agm040846071).

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 agm040846071
data_agm040846071
_cell_length_a     10.25392
_cell_length_b     10.25392
_cell_length_c     9.17232
_cell_angle_alpha  77.22045
_cell_angle_beta   102.77955
_cell_angle_gamma  154.19139
_cell_volume       408.91483
_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 0.00000 1.00000
  La1 La 0.83191 0.16809 0.66244 1.00000
  La2 La 0.16809 0.83191 0.33756 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.83427 0.16573 0.17028 1.00000
  La5 La 0.16573 0.83427 0.82972 1.00000
  Te1 Te 0.33423 0.66577 0.91769 1.00000
  Te2 Te 0.66549 0.33451 0.58354 1.00000
  Te3 Te 0.66577 0.33423 0.08231 1.00000
  Te4 Te 0.00094 0.99906 0.24784 1.00000
  Te5 Te 0.99906 0.00094 0.75216 1.00000
  Te6 Te 0.33451 0.66549 0.41646 1.00000
获取直接链接