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CsYTiO4

Alexandria ALEX

Alex-ID: agm005048853 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsYTiO4
Alex-ID
agm005048853
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
279.25
ų
晶胞参数 a
5.9542
Å
晶胞参数 b
6.1014
Å
晶胞参数 c
8.1451
Å
α 角
90.00
°
β 角
109.31
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsYTiO4
Cs
2.00 · 14.3%
Y
2.00 · 14.3%
Ti
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-3.3204
eV/atom
校正后总能量
-116.5801
eV
原始总能量
-110.9618
eV

电子结构

间接带隙
4.1462
eV
直接带隙
4.1922
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_659_spg11

分解产物

Y2TiO5 Cs2TiO3

计算时间

2022-07-16 09:21:19.537122

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: agm005048853).

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 agm005048853
data_agm005048853
_cell_length_a     5.95420
_cell_length_b     6.10136
_cell_length_c     8.14506
_cell_angle_alpha  90.00000
_cell_angle_beta   109.31364
_cell_angle_gamma  90.00000
_cell_volume       279.24719
_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
  Cs1 Cs 0.69652 0.75000 0.93442 1.00000
  Cs2 Cs 0.30348 0.25000 0.06558 1.00000
  Y1 Y 0.81178 0.75000 0.46086 1.00000
  Y2 Y 0.18822 0.25000 0.53914 1.00000
  Ti1 Ti 0.26917 0.75000 0.35414 1.00000
  Ti2 Ti 0.73083 0.25000 0.64586 1.00000
  O1 O 0.94728 0.47535 0.65594 1.00000
  O2 O 0.05272 0.97535 0.34406 1.00000
  O3 O 0.05272 0.52465 0.34406 1.00000
  O4 O 0.94728 0.02465 0.65594 1.00000
  O5 O 0.46560 0.75000 0.22208 1.00000
  O6 O 0.53440 0.25000 0.77792 1.00000
  O7 O 0.49154 0.75000 0.56334 1.00000
  O8 O 0.50846 0.25000 0.43666 1.00000
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