Sr4Ta3CrO12

Alexandria ALEX

Alex-ID: agm044976610 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr4Ta3CrO12

Alex-ID

agm044976610

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

267.73

Å³

晶胞参数 a

5.7206

晶胞参数 b

5.7135

晶胞参数 c

8.1916

α 角

89.99

β 角

89.65

γ 角

89.87

组成

元素组成（原子分数）

组成信息

化学式

Sr4Ta3CrO12

4.00 · 20.0%

3.00 · 15.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0610

eV/atom

形成能

-3.2630

eV/atom

校正后总能量

-176.6975

原始总能量

-166.2570

电子结构

间接带隙

0.0000

直接带隙

0.0409

费米能级态密度

1.8129

总磁矩

3.6116

μB

其他信息

原型 ID

AB3C4D12_17_spg1

分解产物

Sr5Ta4O15 Sr2TaCrO6 Cr

计算时间

2025-02-27 17:02:13

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: agm044976610).

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 agm044976610
data_agm044976610
_cell_length_a     5.72059
_cell_length_b     5.71347
_cell_length_c     8.19164
_cell_angle_alpha  89.98661
_cell_angle_beta   89.64734
_cell_angle_gamma  89.86735
_cell_volume       267.73280
_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
  Sr1 Sr 0.49530 0.02064 0.23832 1.00000
  Sr2 Sr 0.00498 0.51237 0.23925 1.00000
  Sr3 Sr 0.50470 0.97936 0.76168 1.00000
  Sr4 Sr 0.99502 0.48763 0.76075 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.56932 0.47934 0.26765 1.00000
  O2 O 0.94652 0.00386 0.25240 1.00000
  O3 O 0.43068 0.52066 0.73235 1.00000
  O4 O 0.05348 0.99614 0.74760 1.00000
  O5 O 0.26549 0.78160 0.03109 1.00000
  O6 O 0.23615 0.25957 0.47216 1.00000
  O7 O 0.73981 0.23485 0.53886 1.00000
  O8 O 0.78099 0.73304 0.97708 1.00000
  O9 O 0.73451 0.21840 0.96891 1.00000
  O10 O 0.76385 0.74043 0.52784 1.00000
  O11 O 0.26019 0.76515 0.46114 1.00000
  O12 O 0.21901 0.26696 0.02292 1.00000

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