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Sr3YNb2Cr2O12

Alexandria ALEX

Alex-ID: agm010792452 · 空间群: P1 (#1)

基础信息

化学式
Sr3YNb2Cr2O12
Alex-ID
agm010792452
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
258.13
ų
晶胞参数 a
5.6535
Å
晶胞参数 b
5.7135
Å
晶胞参数 c
7.9939
Å
α 角
89.95
°
β 角
89.89
°
γ 角
88.59
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3YNb2Cr2O12
Sr
3.00 · 15.0%
Y
1.00 · 5.0%
Nb
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-3.1129
eV/atom
校正后总能量
-172.6749
eV
原始总能量
-160.2215
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4378
eV
费米能级态密度
1.3271
总磁矩
7.0035
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

YCrO3 Sr2NbCrO6 YNbO4 Y2O3 Cr

计算时间

2024-04-22 23:18:26.788000

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: agm010792452).

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 agm010792452
data_agm010792452
_cell_length_a     5.65349
_cell_length_b     5.71347
_cell_length_c     7.99390
_cell_angle_alpha  89.95215
_cell_angle_beta   89.88973
_cell_angle_gamma  88.58531
_cell_volume       258.13203
_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 0.48994 0.53865 0.74842 1.00000
  Sr2 Sr 0.00424 0.02577 0.75125 1.00000
  Sr3 Sr 0.50668 0.46745 0.25293 1.00000
  Y1 Y 0.99632 0.94038 0.25398 1.00000
  Nb1 Nb 0.00100 0.49424 0.50291 1.00000
  Nb2 Nb 0.49862 0.00332 0.00200 1.00000
  Cr1 Cr 0.00323 0.49797 0.00426 1.00000
  Cr2 Cr 0.49906 0.00258 0.49867 1.00000
  O1 O 0.71379 0.70986 0.46190 1.00000
  O2 O 0.79217 0.20337 0.05232 1.00000
  O3 O 0.28930 0.28625 0.96480 1.00000
  O4 O 0.18178 0.78682 0.52252 1.00000
  O5 O 0.29409 0.30111 0.53245 1.00000
  O6 O 0.22138 0.78198 0.96817 1.00000
  O7 O 0.72786 0.72865 0.04711 1.00000
  O8 O 0.82434 0.20843 0.43684 1.00000
  O9 O 0.56354 0.98902 0.75930 1.00000
  O10 O 0.93078 0.47782 0.75025 1.00000
  O11 O 0.39182 0.01485 0.24319 1.00000
  O12 O 0.07005 0.54150 0.24674 1.00000
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