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BaCa2Ti2O7

Alexandria ALEX

Alex-ID: agm030660352 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
BaCa2Ti2O7
Alex-ID
agm030660352
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
156.02
ų
晶胞参数 a
10.3546
Å
晶胞参数 b
10.3546
Å
晶胞参数 c
10.3546
Å
α 角
157.98
°
β 角
157.98
°
γ 角
31.35
°

组成

元素组成（原子分数）
组成信息
化学式
BaCa2Ti2O7
Ba
1.00 · 8.3%
Ca
2.00 · 16.7%
Ti
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-3.4676
eV/atom
校正后总能量
-98.0358
eV
原始总能量
-93.1198
eV

电子结构

间接带隙
1.6418
eV
直接带隙
1.9318
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_302_spg107

分解产物

Ca2TiO4 CaTiO3 Ba3CaTi2O8

计算时间

2024-12-09 05:33:14.863371

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: agm030660352).

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 agm030660352
data_agm030660352
_cell_length_a     10.35458
_cell_length_b     10.35458
_cell_length_c     10.35458
_cell_angle_alpha  157.97509
_cell_angle_beta   157.97509
_cell_angle_gamma  31.34596
_cell_volume       156.01655
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.18547 0.18547 0.00000 1.00000
  Ca2 Ca 0.81453 0.81453 0.00000 1.00000
  Ti1 Ti 0.39411 0.39411 0.00000 1.00000
  Ti2 Ti 0.60589 0.60589 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.70147 0.70147 0.00000 1.00000
  O3 O 0.29853 0.29853 0.00000 1.00000
  O4 O 0.60564 0.10564 0.50000 1.00000
  O5 O 0.10564 0.60564 0.50000 1.00000
  O6 O 0.89436 0.39436 0.50000 1.00000
  O7 O 0.39436 0.89436 0.50000 1.00000
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