SrCaGdSbO6

Alexandria ALEX

Alex-ID: agm078564369 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrCaGdSbO6

Alex-ID

agm078564369

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

284.82

Å³

晶胞参数 a

5.7853

晶胞参数 b

5.9348

晶胞参数 c

8.2956

α 角

90.02

β 角

89.74

γ 角

90.05

组成

元素组成（原子分数）

组成信息

化学式

SrCaGdSbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0085

eV/atom

形成能

-3.0733

eV/atom

校正后总能量

-164.7538

原始总能量

-156.3263

电子结构

间接带隙

3.3799

直接带隙

3.5118

费米能级态密度

0.0000

总磁矩

13.9346

μB

其他信息

原型 ID

ABCDE6_46_spg66

分解产物

Ca2GdSbO6 Sr2GdSbO6

计算时间

2025-01-09 22:19:56

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: agm078564369).

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 agm078564369
data_agm078564369
_cell_length_a     5.78531
_cell_length_b     5.93478
_cell_length_c     8.29557
_cell_angle_alpha  90.01687
_cell_angle_beta   89.73759
_cell_angle_gamma  90.04748
_cell_volume       284.82136
_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 0.50995 0.45447 0.24888 1.00000
  Sr2 Sr 0.49005 0.54553 0.75112 1.00000
  Ca1 Ca 0.98805 0.95529 0.25036 1.00000
  Ca2 Ca 0.01195 0.04471 0.74964 1.00000
  Gd1 Gd 0.50000 0.00000 0.00000 1.00000
  Gd2 Gd 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28374 0.31237 0.96116 1.00000
  O2 O 0.71626 0.68763 0.03884 1.00000
  O3 O 0.78131 0.18707 0.44253 1.00000
  O4 O 0.39158 0.02357 0.26784 1.00000
  O5 O 0.21869 0.81293 0.55747 1.00000
  O6 O 0.60842 0.97643 0.73216 1.00000
  O7 O 0.31407 0.27857 0.55004 1.00000
  O8 O 0.68593 0.72143 0.44996 1.00000
  O9 O 0.82069 0.21610 0.06010 1.00000
  O10 O 0.17931 0.78390 0.93990 1.00000
  O11 O 0.91412 0.44646 0.76713 1.00000
  O12 O 0.08588 0.55354 0.23287 1.00000

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