SrLaNiO4

Alexandria ALEX

Alex-ID: agm010809196 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

SrLaNiO4

Alex-ID

agm010809196

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

280.44

Å³

晶胞参数 a

6.8483

晶胞参数 b

6.8483

晶胞参数 c

10.2835

α 角

56.23

β 角

123.77

γ 角

133.02

组成

元素组成（原子分数）

组成信息

化学式

SrLaNiO4

3.00 · 14.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0022

eV/atom

形成能

-2.5919

eV/atom

校正后总能量

-151.1317

原始总能量

-136.2122

电子结构

间接带隙

0.0000

直接带隙

0.0857

费米能级态密度

2.7094

总磁矩

2.9972

μB

其他信息

原型 ID

ABCD4_1425_spg8

分解产物

SrLaNiO4

计算时间

2024-12-20 03:30:29

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: agm010809196).

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 agm010809196
data_agm010809196
_cell_length_a     6.84834
_cell_length_b     6.84834
_cell_length_c     10.28353
_cell_angle_alpha  56.22735
_cell_angle_beta   123.77265
_cell_angle_gamma  133.02428
_cell_volume       280.44022
_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 0.30689 0.69311 0.33032 1.00000
  Sr2 Sr 0.63929 0.36071 0.00103 1.00000
  Sr3 Sr 0.36044 0.63956 0.00200 1.00000
  La1 La 0.97327 0.02673 0.66885 1.00000
  La2 La 0.69261 0.30739 0.66632 1.00000
  La3 La 0.02766 0.97234 0.33105 1.00000
  Ni1 Ni 0.33498 0.66502 0.66724 1.00000
  Ni2 Ni 0.66978 0.33022 0.33299 1.00000
  Ni3 Ni 0.99953 0.00047 0.99975 1.00000
  O1 O 0.15306 0.84694 0.65449 1.00000
  O2 O 0.84198 0.15801 0.00675 1.00000
  O3 O 0.51028 0.48972 0.34378 1.00000
  O4 O 0.84137 0.15863 0.33884 1.00000
  O5 O 0.50872 0.49128 0.67169 1.00000
  O6 O 0.15210 0.84790 0.98499 1.00000
  O7 O 0.15279 0.33468 0.82710 1.00000
  O8 O 0.83774 0.67185 0.16946 1.00000
  O9 O 0.50289 0.00015 0.50340 1.00000
  O10 O 0.99985 0.49711 0.50340 1.00000
  O11 O 0.66532 0.84721 0.82710 1.00000
  O12 O 0.32815 0.16226 0.16946 1.00000

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