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SrNdNbCrO6

Alexandria ALEX

Alex-ID: agm011306199 · 空间群: P1 (#1)

基础信息

化学式
SrNdNbCrO6
Alex-ID
agm011306199
元素数
5
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
135.94
ų
晶胞参数 a
5.8182
Å
晶胞参数 b
5.8684
Å
晶胞参数 c
5.8303
Å
α 角
86.35
°
β 角
122.10
°
γ 角
122.15
°

组成

元素组成(原子分数)
组成信息
化学式
SrNdNbCrO6
Sr
1.00 · 10.0%
Nd
1.00 · 10.0%
Nb
1.00 · 10.0%
Cr
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-3.1317
eV/atom
校正后总能量
-87.2209
eV
原始总能量
-80.9942
eV

电子结构

间接带隙
1.2615
eV
直接带隙
1.3500
eV
费米能级态密度
-0.0003
总磁矩
4.0000
μB

其他信息

原型 ID

ABCDE6_16_spg8

分解产物

Sr2NbCrO6 Nd3NbO7 NdCrO3 NdNbO4 Cr

计算时间

2025-01-15 20:18:48

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: agm011306199).

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 agm011306199
data_agm011306199
_cell_length_a     5.81816
_cell_length_b     5.86837
_cell_length_c     5.83033
_cell_angle_alpha  86.35190
_cell_angle_beta   122.10418
_cell_angle_gamma  122.15080
_cell_volume       135.93579
_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 0.50085 0.23588 0.76485 1.00000
  Nd1 Nd 0.44905 0.72623 0.21958 1.00000
  Nb1 Nb 0.99797 0.49610 0.49944 1.00000
  Cr1 Cr 0.99691 0.99574 0.00579 1.00000
  O1 O 0.00781 0.69591 0.19885 1.00000
  O2 O 0.49478 0.80119 0.82662 1.00000
  O3 O 0.89694 0.73796 0.60016 1.00000
  O4 O 0.13749 0.32519 0.36584 1.00000
  O5 O 0.51008 0.17857 0.21402 1.00000
  O6 O 0.00813 0.30722 0.80486 1.00000
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