NaEr3Ti3NiO12

Alexandria ALEX

Alex-ID: agm010458809 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaEr3Ti3NiO12

Alex-ID

agm010458809

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

225.39

Å³

晶胞参数 a

5.2859

晶胞参数 b

5.5798

晶胞参数 c

7.6420

α 角

90.35

β 角

90.20

γ 角

89.91

组成

元素组成（原子分数）

组成信息

化学式

NaEr3Ti3NiO12

1.00 · 5.0%

3.00 · 15.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

-3.3643

eV/atom

校正后总能量

-171.2599

原始总能量

-160.6684

电子结构

间接带隙

2.1274

直接带隙

2.4318

费米能级态密度

0.0000

总磁矩

1.9977

μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

NaErTi2O6 Er2TiO5 Ti(NiO2)2 Na2TiO3

计算时间

2024-05-04 19:05:33.074352

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: agm010458809).

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 agm010458809
data_agm010458809
_cell_length_a     5.28588
_cell_length_b     5.57982
_cell_length_c     7.64203
_cell_angle_alpha  90.34647
_cell_angle_beta   90.19876
_cell_angle_gamma  89.90727
_cell_volume       225.39041
_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
  Na1 Na 0.49200 0.45833 0.23873 1.00000
  Er1 Er 0.01942 0.92274 0.23403 1.00000
  Er2 Er 0.52005 0.56940 0.76361 1.00000
  Er3 Er 0.98249 0.07105 0.75868 1.00000
  Ti1 Ti 0.49787 0.01586 0.49920 1.00000
  Ti2 Ti 0.01107 0.50437 0.49072 1.00000
  Ti3 Ti 0.49640 0.00864 0.00784 1.00000
  Ni1 Ni 0.00529 0.49684 0.00078 1.00000
  O1 O 0.60877 0.02934 0.25593 1.00000
  O2 O 0.91185 0.53452 0.26073 1.00000
  O3 O 0.39323 0.96509 0.74643 1.00000
  O4 O 0.11954 0.45721 0.73980 1.00000
  O5 O 0.80015 0.81145 0.94732 1.00000
  O6 O 0.69349 0.29082 0.56851 1.00000
  O7 O 0.17907 0.17809 0.45031 1.00000
  O8 O 0.31132 0.71714 0.04422 1.00000
  O9 O 0.18727 0.17745 0.04303 1.00000
  O10 O 0.28891 0.70999 0.45114 1.00000
  O11 O 0.79054 0.79251 0.56445 1.00000
  O12 O 0.69128 0.28917 0.93455 1.00000

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