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Ba2CaHo3(NiO5)2

Alexandria ALEX

Alex-ID: agm010723992 · 空间群: C2 (#5)

基础信息

化学式
Ba2CaHo3(NiO5)2
Alex-ID
agm010723992
元素数
5
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
246.84
ų
晶胞参数 a
6.6305
Å
晶胞参数 b
6.6305
Å
晶胞参数 c
6.9194
Å
α 角
77.59
°
β 角
77.59
°
γ 角
117.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2CaHo3(NiO5)2
Ba
2.00 · 11.1%
Ca
1.00 · 5.6%
Ho
3.00 · 16.7%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-2.9160
eV/atom
校正后总能量
-133.2212
eV
原始总能量
-121.8703
eV

电子结构

间接带隙
0.0871
eV
直接带隙
0.0919
eV
费米能级态密度
0.6998
总磁矩
2.9929
μB

其他信息

原型 ID

AB2C2D3E10_29_spg5

分解产物

Ba5Ho8Ni4O21 BaNiO3 CaO Ho2O3 NiO

计算时间

2024-11-08 02:15:49.543469

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: agm010723992).

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 agm010723992
data_agm010723992
_cell_length_a     6.63050
_cell_length_b     6.63050
_cell_length_c     6.91945
_cell_angle_alpha  77.59309
_cell_angle_beta   77.59309
_cell_angle_gamma  117.07925
_cell_volume       246.84005
_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 0.99987 0.49944 0.74724 1.00000
  Ba2 Ba 0.50056 0.00013 0.25276 1.00000
  Ca1 Ca 0.54341 0.45659 0.50000 1.00000
  Ho1 Ho 0.04524 0.95476 0.00000 1.00000
  Ho2 Ho 0.95612 0.04388 0.50000 1.00000
  Ho3 Ho 0.45655 0.54345 0.00000 1.00000
  Ni1 Ni 0.99841 0.50141 0.24963 1.00000
  Ni2 Ni 0.49859 0.00159 0.75037 1.00000
  O1 O 0.98562 0.77880 0.35985 1.00000
  O2 O 0.46522 0.25486 0.88177 1.00000
  O3 O 0.52976 0.74286 0.63765 1.00000
  O4 O 0.02771 0.23423 0.12826 1.00000
  O5 O 0.25714 0.47024 0.36235 1.00000
  O6 O 0.76577 0.97229 0.87174 1.00000
  O7 O 0.22120 0.01438 0.64015 1.00000
  O8 O 0.74514 0.53478 0.11823 1.00000
  O9 O 0.75171 0.24829 0.50000 1.00000
  O10 O 0.25199 0.74801 0.00000 1.00000
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