Ba3Y5(NiO5)3

Alexandria ALEX

Alex-ID: agm005283039 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba3Y5(NiO5)3

Alex-ID

agm005283039

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

370.44

Å³

晶胞参数 a

6.6315

晶胞参数 b

6.6315

晶胞参数 c

11.2873

α 角

73.24

β 角

73.24

γ 角

51.99

组成

元素组成（原子分数）

组成信息

化学式

Ba3Y5(NiO5)3

3.00 · 11.5%

5.00 · 19.2%

3.00 · 11.5%

15.00 · 57.7%

能量与稳定性

凸包上方能量

0.1015

eV/atom

形成能

-2.7473

eV/atom

校正后总能量

-201.2384

原始总能量

-184.2121

电子结构

间接带隙

0.4493

直接带隙

0.5909

费米能级态密度

-0.0985

总磁矩

4.9961

μB

其他信息

原型 ID

A3B3C5D15_2_spg8

分解产物

Ba3Y2Ni3O10 BaNiO3 Y2O3

计算时间

2023-05-10 18:43:01.508176

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: agm005283039).

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 agm005283039
data_agm005283039
_cell_length_a     6.63150
_cell_length_b     6.63150
_cell_length_c     11.28725
_cell_angle_alpha  73.23930
_cell_angle_beta   73.23930
_cell_angle_gamma  51.99400
_cell_volume       370.44115
_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
  Ba1 Ba 0.00168 0.00168 0.99848 1.00000
  Ba2 Ba 0.99256 0.99256 0.33718 1.00000
  Ba3 Ba 0.01250 0.01250 0.65667 1.00000
  Y1 Y 0.70645 0.70645 0.26255 1.00000
  Y2 Y 0.71145 0.71145 0.59643 1.00000
  Y3 Y 0.70659 0.70659 0.93329 1.00000
  Y4 Y 0.29329 0.29329 0.07048 1.00000
  Y5 Y 0.29801 0.29801 0.73415 1.00000
  Ni1 Ni 0.48224 0.48224 0.17793 1.00000
  Ni2 Ni 0.50064 0.50064 0.83438 1.00000
  Ni3 Ni 0.49328 0.49328 0.50010 1.00000
  O1 O 0.84080 0.41132 0.45402 1.00000
  O2 O 0.41132 0.84080 0.45402 1.00000
  O3 O 0.88328 0.40690 0.12044 1.00000
  O4 O 0.88434 0.41456 0.78231 1.00000
  O5 O 0.11051 0.60958 0.19697 1.00000
  O6 O 0.11818 0.60921 0.56154 1.00000
  O7 O 0.11698 0.58975 0.88407 1.00000
  O8 O 0.60958 0.11051 0.19697 1.00000
  O9 O 0.60921 0.11818 0.56154 1.00000
  O10 O 0.58975 0.11698 0.88407 1.00000
  O11 O 0.40690 0.88328 0.12044 1.00000
  O12 O 0.41456 0.88434 0.78231 1.00000
  O13 O 0.50391 0.50391 0.00444 1.00000
  O14 O 0.50029 0.50029 0.33168 1.00000
  O15 O 0.50504 0.50504 0.66244 1.00000

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