Sm4Ti3CrO14

Alexandria ALEX

Alex-ID: agm020651201 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Sm4Ti3CrO14

Alex-ID

agm020651201

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

272.32

Å³

晶胞参数 a

7.2704

晶胞参数 b

7.2704

晶胞参数 c

7.2704

α 角

60.09

β 角

60.09

γ 角

60.09

组成

元素组成（原子分数）

组成信息

化学式

Sm4Ti3CrO14

4.00 · 18.2%

3.00 · 13.6%

1.00 · 4.5%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0505

eV/atom

形成能

-3.5015

eV/atom

校正后总能量

-198.6507

原始总能量

-186.8056

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.3887

总磁矩

1.9991

μB

其他信息

原型 ID

AB3C4D14_27_spg166

分解产物

SmCrO4 Sm2Ti2O7 SmCrO3

计算时间

2024-12-07 13:33:10.012116

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: agm020651201).

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 agm020651201
data_agm020651201
_cell_length_a     7.27041
_cell_length_b     7.27041
_cell_length_c     7.27041
_cell_angle_alpha  60.09375
_cell_angle_beta   60.09375
_cell_angle_gamma  60.09375
_cell_volume       272.32217
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.37498 0.37498 0.37498 1.00000
  O2 O 0.62502 0.62502 0.62502 1.00000
  O3 O 0.32719 0.92370 0.32719 1.00000
  O4 O 0.92334 0.32547 0.92334 1.00000
  O5 O 0.32719 0.32719 0.92370 1.00000
  O6 O 0.92334 0.92334 0.32547 1.00000
  O7 O 0.32547 0.92334 0.92334 1.00000
  O8 O 0.92370 0.32719 0.32719 1.00000
  O9 O 0.67281 0.07630 0.67281 1.00000
  O10 O 0.07666 0.67453 0.07666 1.00000
  O11 O 0.67281 0.67281 0.07630 1.00000
  O12 O 0.07666 0.07666 0.67453 1.00000
  O13 O 0.67453 0.07666 0.07666 1.00000
  O14 O 0.07630 0.67281 0.67281 1.00000

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