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Ba2YTlO5

Alexandria ALEX

Alex-ID: agm005150159 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2YTlO5
Alex-ID
agm005150159
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
317.11
ų
晶胞参数 a
3.6318
Å
晶胞参数 b
7.7151
Å
晶胞参数 c
11.6446
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2YTlO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Tl
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0294
eV/atom
形成能
-2.6896
eV/atom
校正后总能量
-123.3436
eV
原始总能量
-116.3207
eV

电子结构

间接带隙
1.0241
eV
直接带隙
1.0241
eV
费米能级态密度
-0.0222
总磁矩
-0.0019
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

BaY2O4 BaO Ba2Tl2O5

计算时间

2023-01-25 22:36:00.224623

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: agm005150159).

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 agm005150159
data_agm005150159
_cell_length_a     3.63178
_cell_length_b     7.71510
_cell_length_c     11.64461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.61334
_cell_volume       317.11038
_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
  Ba1 Ba 0.86039 0.72079 0.79021 1.00000
  Ba2 Ba 0.11016 0.22032 0.69361 1.00000
  Ba3 Ba 0.13961 0.27921 0.29021 1.00000
  Ba4 Ba 0.88984 0.77968 0.19361 1.00000
  Y1 Y 0.78165 0.56329 0.51031 1.00000
  Y2 Y 0.21835 0.43671 0.01031 1.00000
  Tl1 Tl 0.52237 0.04475 0.96330 1.00000
  Tl2 Tl 0.47763 0.95525 0.46330 1.00000
  O1 O 0.36727 0.73455 0.00076 1.00000
  O2 O 0.69017 0.38034 0.88684 1.00000
  O3 O 0.49420 0.98840 0.78267 1.00000
  O4 O 0.27995 0.55990 0.63857 1.00000
  O5 O 0.93902 0.87804 0.55769 1.00000
  O6 O 0.63273 0.26545 0.50076 1.00000
  O7 O 0.30983 0.61966 0.38684 1.00000
  O8 O 0.50580 0.01160 0.28267 1.00000
  O9 O 0.72005 0.44010 0.13857 1.00000
  O10 O 0.06098 0.12196 0.05769 1.00000
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