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SrNdTaNiO6

Alexandria ALEX

Alex-ID: agm011669954 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
SrNdTaNiO6
Alex-ID
agm011669954
元素数
5
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
127.86
ų
晶胞参数 a
5.6417
Å
晶胞参数 b
5.6746
Å
晶胞参数 c
5.6500
Å
α 角
120.09
°
β 角
119.89
°
γ 角
90.06
°

组成

元素组成（原子分数）
组成信息
化学式
SrNdTaNiO6
Sr
1.00 · 10.0%
Nd
1.00 · 10.0%
Ta
1.00 · 10.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-3.0517
eV/atom
校正后总能量
-84.3651
eV
原始总能量
-77.9874
eV

电子结构

间接带隙
3.4337
eV
直接带隙
3.7535
eV
费米能级态密度
0.0000
总磁矩
1.9999
μB

其他信息

原型 ID

ABCDE6_2_spg8

分解产物

SrNdTaNiO6

计算时间

2024-10-28 14:49:19

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: agm011669954).

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 agm011669954
data_agm011669954
_cell_length_a     5.64168
_cell_length_b     5.67464
_cell_length_c     5.64999
_cell_angle_alpha  120.09351
_cell_angle_beta   119.89161
_cell_angle_gamma  90.06346
_cell_volume       127.86008
_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 0.75236 0.24344 0.50018 1.00000
  Nd1 Nd 0.26320 0.77196 0.50379 1.00000
  Ta1 Ta 0.50172 0.50127 0.00289 1.00000
  Ni1 Ni 0.00044 0.00016 0.99936 1.00000
  O1 O 0.28775 0.77915 0.08800 1.00000
  O2 O 0.21076 0.18941 0.89023 1.00000
  O3 O 0.26188 0.36212 0.51774 1.00000
  O4 O 0.71998 0.66750 0.48482 1.00000
  O5 O 0.80837 0.78281 0.10462 1.00000
  O6 O 0.69354 0.20218 0.90837 1.00000
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