Ca2Y2Ta3CrO14

Alexandria ALEX

Alex-ID: agm010728005 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca2Y2Ta3CrO14

Alex-ID

agm010728005

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

282.10

Å³

晶胞参数 a

7.3230

晶胞参数 b

7.3230

晶胞参数 c

7.2725

α 角

61.02

β 角

118.98

γ 角

118.98

组成

元素组成（原子分数）

组成信息

化学式

Ca2Y2Ta3CrO14

2.00 · 9.1%

3.00 · 13.6%

1.00 · 4.5%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0139

eV/atom

形成能

-3.4845

eV/atom

校正后总能量

-208.1851

原始总能量

-196.3400

电子结构

间接带隙

2.7007

直接带隙

2.7747

费米能级态密度

0.0000

总磁矩

2.9999

μB

其他信息

原型 ID

AB2C2D3E14_0_spg12

分解产物

Ca2TaCrO6 YTaO4

计算时间

2024-12-07 11:20:35.642681

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: agm010728005).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010728005
data_agm010728005
_cell_length_a     7.32298
_cell_length_b     7.32298
_cell_length_c     7.27249
_cell_angle_alpha  61.01914
_cell_angle_beta   118.98086
_cell_angle_gamma  118.97942
_cell_volume       282.10025
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32093 0.67907 0.07080 1.00000
  O2 O 0.92186 0.07814 0.66977 1.00000
  O3 O 0.92897 0.67815 0.67559 1.00000
  O4 O 0.32825 0.06999 0.08348 1.00000
  O5 O 0.93001 0.67175 0.08348 1.00000
  O6 O 0.32185 0.07103 0.67559 1.00000
  O7 O 0.67907 0.32093 0.92920 1.00000
  O8 O 0.07814 0.92186 0.33023 1.00000
  O9 O 0.07103 0.32185 0.32441 1.00000
  O10 O 0.67175 0.93001 0.91652 1.00000
  O11 O 0.06999 0.32825 0.91652 1.00000
  O12 O 0.67815 0.92897 0.32441 1.00000
  O13 O 0.36697 0.63303 0.61510 1.00000
  O14 O 0.63303 0.36697 0.38490 1.00000

获取直接链接