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YTiTlO4

Alexandria ALEX

Alex-ID: agm005048852 · 空间群: P2_1/m (#11)

基础信息

化学式
YTiTlO4
Alex-ID
agm005048852
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
263.40
ų
晶胞参数 a
6.0084
Å
晶胞参数 b
6.0539
Å
晶胞参数 c
7.5854
Å
α 角
90.00
°
β 角
107.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YTiTlO4
Y
2.00 · 14.3%
Ti
2.00 · 14.3%
Tl
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1150
eV/atom
形成能
-3.0599
eV/atom
校正后总能量
-115.9534
eV
原始总能量
-110.3350
eV

电子结构

间接带隙
3.6168
eV
直接带隙
3.8015
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_43_spg11

分解产物

TiTl2O3 Y2TiO5

计算时间

2022-07-16 09:26:00.423558

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: agm005048852).

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 agm005048852
data_agm005048852
_cell_length_a     6.00836
_cell_length_b     6.05387
_cell_length_c     7.58538
_cell_angle_alpha  90.00000
_cell_angle_beta   107.31724
_cell_angle_gamma  90.00000
_cell_volume       263.40237
_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
  Y1 Y 0.81352 0.75000 0.45073 1.00000
  Y2 Y 0.18648 0.25000 0.54927 1.00000
  Ti1 Ti 0.27793 0.75000 0.34597 1.00000
  Ti2 Ti 0.72207 0.25000 0.65403 1.00000
  Tl1 Tl 0.68690 0.75000 0.91590 1.00000
  Tl2 Tl 0.31310 0.25000 0.08410 1.00000
  O1 O 0.93349 0.47600 0.65975 1.00000
  O2 O 0.06651 0.97600 0.34025 1.00000
  O3 O 0.06651 0.52400 0.34025 1.00000
  O4 O 0.93349 0.02400 0.65975 1.00000
  O5 O 0.47995 0.75000 0.20554 1.00000
  O6 O 0.52005 0.25000 0.79446 1.00000
  O7 O 0.49127 0.75000 0.56820 1.00000
  O8 O 0.50873 0.25000 0.43180 1.00000
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