NaLa3Ti3NiO12

Alexandria ALEX

Alex-ID: agm010478980 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaLa3Ti3NiO12

Alex-ID

agm010478980

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

243.54

Å³

晶胞参数 a

5.5379

晶胞参数 b

5.5822

晶胞参数 c

7.8780

α 角

89.91

β 角

90.02

γ 角

89.84

组成

元素组成（原子分数）

组成信息

化学式

NaLa3Ti3NiO12

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

0.0162

eV/atom

形成能

-3.3486

eV/atom

校正后总能量

-172.0406

原始总能量

-161.4491

电子结构

间接带隙

1.9602

直接带隙

2.3100

费米能级态密度

0.0000

总磁矩

1.9998

μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

NaLaTi2O6 La2TiO5 NiO

计算时间

2024-05-04 19:12:28.863903

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: agm010478980).

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 agm010478980
data_agm010478980
_cell_length_a     5.53789
_cell_length_b     5.58218
_cell_length_c     7.87801
_cell_angle_alpha  89.90539
_cell_angle_beta   90.01666
_cell_angle_gamma  89.84495
_cell_volume       243.53560
_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 0.49861 0.51740 0.24041 1.00000
  La1 La 0.98716 0.04225 0.23822 1.00000
  La2 La 0.49574 0.46654 0.76497 1.00000
  La3 La 0.00459 0.96494 0.75633 1.00000
  Ti1 Ti 0.49102 0.99073 0.49848 1.00000
  Ti2 Ti 0.98594 0.50040 0.48858 1.00000
  Ti3 Ti 0.50071 0.99474 0.01021 1.00000
  Ni1 Ni 0.99937 0.50147 0.00315 1.00000
  O1 O 0.43028 0.98033 0.25424 1.00000
  O2 O 0.07062 0.48562 0.26161 1.00000
  O3 O 0.57010 0.01533 0.74581 1.00000
  O4 O 0.92665 0.51402 0.74020 1.00000
  O5 O 0.22023 0.20511 0.96317 1.00000
  O6 O 0.28696 0.72652 0.54790 1.00000
  O7 O 0.79627 0.79828 0.46879 1.00000
  O8 O 0.70753 0.27161 0.03300 1.00000
  O9 O 0.78533 0.79969 0.02779 1.00000
  O10 O 0.72774 0.27957 0.46428 1.00000
  O11 O 0.22716 0.21674 0.53938 1.00000
  O12 O 0.28798 0.72874 0.95350 1.00000

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