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La2AgTeO6

Alexandria ALEX

Alex-ID: agm004949574 · 空间群: R3 (#146)

基础信息

化学式
La2AgTeO6
Alex-ID
agm004949574
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
160.85
ų
晶胞参数 a
6.0134
Å
晶胞参数 b
6.0134
Å
晶胞参数 c
6.1997
Å
α 角
60.99
°
β 角
60.99
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2AgTeO6
La
2.00 · 20.0%
Ag
1.00 · 10.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2293
eV/atom
形成能
-2.4768
eV/atom
校正后总能量
-70.3649
eV
原始总能量
-66.1512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.1185
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

La2TeO6 Ag

计算时间

2022-07-29 05:37:45.948591

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: agm004949574).

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 agm004949574
data_agm004949574
_cell_length_a     6.01339
_cell_length_b     6.01343
_cell_length_c     6.19966
_cell_angle_alpha  60.98874
_cell_angle_beta   60.98951
_cell_angle_gamma  60.00060
_cell_volume       160.85318
_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
  La1 La 0.53384 0.53384 0.39849 1.00000
  La2 La 0.02702 0.02702 0.91895 1.00000
  Ag1 Ag 0.79657 0.79658 0.61027 1.00000
  Te1 Te 0.31934 0.31935 0.04197 1.00000
  O1 O 0.57257 0.21430 0.23863 1.00000
  O2 O 0.21429 0.97449 0.23864 1.00000
  O3 O 0.97449 0.57258 0.23864 1.00000
  O4 O 0.41319 0.66998 0.77652 1.00000
  O5 O 0.66999 0.14028 0.77654 1.00000
  O6 O 0.14030 0.41318 0.77656 1.00000
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