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Tb2AgTeO6

Alexandria ALEX

Alex-ID: agm004949593 · 空间群: R3 (#146)

基础信息

化学式
Tb2AgTeO6
Alex-ID
agm004949593
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
150.76
ų
晶胞参数 a
5.8076
Å
晶胞参数 b
5.8077
Å
晶胞参数 c
6.1543
Å
α 角
61.85
°
β 角
61.85
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2AgTeO6
Tb
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
0.1688
eV/atom
形成能
-2.5010
eV/atom
校正后总能量
-70.0170
eV
原始总能量
-65.8033
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
4.4272
总磁矩
-0.0008
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Tb2TeO6 Ag

计算时间

2022-07-29 05:03:49.474864

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: agm004949593).

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 agm004949593
data_agm004949593
_cell_length_a     5.80762
_cell_length_b     5.80771
_cell_length_c     6.15432
_cell_angle_alpha  61.85002
_cell_angle_beta   61.85360
_cell_angle_gamma  60.00360
_cell_volume       150.75968
_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
  Tb1 Tb 0.52769 0.52770 0.41693 1.00000
  Tb2 Tb 0.01464 0.01465 0.95605 1.00000
  Ag1 Ag 0.78428 0.78426 0.64723 1.00000
  Te1 Te 0.32267 0.32266 0.03199 1.00000
  O1 O 0.58297 0.24458 0.22255 1.00000
  O2 O 0.24469 0.94990 0.22246 1.00000
  O3 O 0.94987 0.58298 0.22246 1.00000
  O4 O 0.38169 0.69448 0.76520 1.00000
  O5 O 0.69446 0.15869 0.76516 1.00000
  O6 O 0.15864 0.38170 0.76516 1.00000
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