导航

HEAS Data Platform · 材料科学计算数据库

Sr3CaFe2(RhO6)2

Alexandria ALEX

Alex-ID: agm010797286 · 空间群: P1 (#1)

基础信息

化学式
Sr3CaFe2(RhO6)2
Alex-ID
agm010797286
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
246.53
ų
晶胞参数 a
5.5829
Å
晶胞参数 b
5.5890
Å
晶胞参数 c
7.9007
Å
α 角
90.03
°
β 角
89.95
°
γ 角
90.09
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3CaFe2(RhO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Fe
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-2.2138
eV/atom
校正后总能量
-142.4738
eV
原始总能量
-128.5803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
7.6629
总磁矩
14.0263
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ca2FeRhO6 Sr2FeRhO6

计算时间

2024-04-07 23:23:50

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: agm010797286).

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 agm010797286
data_agm010797286
_cell_length_a     5.58294
_cell_length_b     5.58902
_cell_length_c     7.90069
_cell_angle_alpha  90.02888
_cell_angle_beta   89.95410
_cell_angle_gamma  90.08765
_cell_volume       246.52597
_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 0.49405 0.52668 0.75022 1.00000
  Sr2 Sr 0.00328 0.02309 0.74993 1.00000
  Sr3 Sr 0.50348 0.47606 0.24956 1.00000
  Ca1 Ca 0.99485 0.96323 0.25046 1.00000
  Fe1 Fe 0.99945 0.49840 0.49838 1.00000
  Fe2 Fe 0.50053 0.00098 0.00202 1.00000
  Rh1 Rh 0.00138 0.49994 0.00191 1.00000
  Rh2 Rh 0.49892 0.00053 0.49758 1.00000
  O1 O 0.72020 0.72385 0.47197 1.00000
  O2 O 0.79032 0.21514 0.04213 1.00000
  O3 O 0.28109 0.28392 0.97598 1.00000
  O4 O 0.22233 0.78058 0.53058 1.00000
  O5 O 0.28338 0.28007 0.52487 1.00000
  O6 O 0.21940 0.77848 0.96917 1.00000
  O7 O 0.72487 0.72185 0.02750 1.00000
  O8 O 0.78412 0.21128 0.45766 1.00000
  O9 O 0.55442 0.00456 0.74815 1.00000
  O10 O 0.94448 0.48490 0.75173 1.00000
  O11 O 0.42499 0.99865 0.25150 1.00000
  O12 O 0.05444 0.52782 0.24869 1.00000
获取直接链接