导航

HEAS Data Platform · 材料科学计算数据库

Ca3YTi2Cr2O12

Alexandria ALEX

Alex-ID: agm010873691 · 空间群: P1 (#1)

基础信息

化学式
Ca3YTi2Cr2O12
Alex-ID
agm010873691
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
226.69
ų
晶胞参数 a
5.3744
Å
晶胞参数 b
5.5210
Å
晶胞参数 c
7.6403
Å
α 角
90.05
°
β 角
89.93
°
γ 角
89.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3YTi2Cr2O12
Ca
3.00 · 15.0%
Y
1.00 · 5.0%
Ti
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-3.2293
eV/atom
校正后总能量
-171.5903
eV
原始总能量
-159.1368
eV

电子结构

间接带隙
0.5950
eV
直接带隙
0.6116
eV
费米能级态密度
-0.2395
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ca3Y2Ti3O12 Ca3Ti3Cr2O12 CaCrO4 CaCr2O4

计算时间

2024-04-22 21:44:01.928470

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: agm010873691).

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 agm010873691
data_agm010873691
_cell_length_a     5.37438
_cell_length_b     5.52097
_cell_length_c     7.64027
_cell_angle_alpha  90.05456
_cell_angle_beta   89.93334
_cell_angle_gamma  89.42916
_cell_volume       226.68873
_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
  Ca1 Ca 0.51233 0.45146 0.75153 1.00000
  Ca2 Ca 0.99072 0.95517 0.75274 1.00000
  Ca3 Ca 0.48672 0.54830 0.24761 1.00000
  Y1 Y 0.01430 0.05941 0.24794 1.00000
  Ti1 Ti 0.99353 0.50634 0.50419 1.00000
  Ti2 Ti 0.50291 0.99670 0.99445 1.00000
  Cr1 Cr 0.99943 0.50192 0.00029 1.00000
  Cr2 Cr 0.50091 0.00185 0.49841 1.00000
  O1 O 0.29467 0.28002 0.45013 1.00000
  O2 O 0.20194 0.80244 0.04749 1.00000
  O3 O 0.69780 0.70882 0.95673 1.00000
  O4 O 0.79699 0.20703 0.54092 1.00000
  O5 O 0.70239 0.71053 0.54395 1.00000
  O6 O 0.79327 0.20035 0.96525 1.00000
  O7 O 0.29147 0.28243 0.05028 1.00000
  O8 O 0.20218 0.79523 0.44807 1.00000
  O9 O 0.42103 0.02243 0.74470 1.00000
  O10 O 0.08460 0.52195 0.74496 1.00000
  O11 O 0.59583 0.97483 0.25630 1.00000
  O12 O 0.91697 0.47279 0.25405 1.00000
获取直接链接