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SrEr2TlO6

Alexandria ALEX

Alex-ID: agm004952467 · 空间群: R3 (#146)

基础信息

化学式
SrEr2TlO6
Alex-ID
agm004952467
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
154.95
ų
晶胞参数 a
5.8788
Å
晶胞参数 b
5.8785
Å
晶胞参数 c
6.1908
Å
α 角
61.65
°
β 角
61.65
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrEr2TlO6
Sr
1.00 · 10.0%
Er
2.00 · 20.0%
Tl
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1370
eV/atom
形成能
-2.8451
eV/atom
校正后总能量
-71.3814
eV
原始总能量
-67.1677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.7186
总磁矩
1.0893
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

SrO3 SrTl2O4 Sr2Tl2O5 Er2O3

计算时间

2022-07-31 08:59:26.631976

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: agm004952467).

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 agm004952467
data_agm004952467
_cell_length_a     5.87880
_cell_length_b     5.87848
_cell_length_c     6.19078
_cell_angle_alpha  61.64990
_cell_angle_beta   61.65079
_cell_angle_gamma  60.00196
_cell_volume       154.94776
_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
  Sr1 Sr 0.79273 0.79280 0.62167 1.00000
  Er1 Er 0.52235 0.52243 0.43282 1.00000
  Er2 Er 0.01440 0.01440 0.95680 1.00000
  Tl1 Tl 0.30702 0.30699 0.07904 1.00000
  O1 O 0.62433 0.23393 0.23504 1.00000
  O2 O 0.23401 0.90676 0.23495 1.00000
  O3 O 0.90678 0.62424 0.23512 1.00000
  O4 O 0.36053 0.72678 0.73996 1.00000
  O5 O 0.72680 0.17270 0.73994 1.00000
  O6 O 0.17266 0.36058 0.73987 1.00000
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