Ba4CaHo(Cu3O7)2

Alexandria ALEX

Alex-ID: agm010806331 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ba4CaHo(Cu3O7)2

Alex-ID

agm010806331

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

356.18

Å³

晶胞参数 a

3.8692

晶胞参数 b

3.8692

晶胞参数 c

23.7922

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba4CaHo(Cu3O7)2

4.00 · 15.4%

1.00 · 3.8%

6.00 · 23.1%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0495

eV/atom

形成能

-2.0591

eV/atom

校正后总能量

-162.1823

原始总能量

-152.3503

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7256

总磁矩

0.0002

μB

其他信息

原型 ID

ABC4D6E14_1_spg115

分解产物

BaCuO2 Ba2(CuO2)3 CaO Ba(CuO)2 Ho2O3

计算时间

2024-05-31 03:52:10.684951

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: agm010806331).

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 agm010806331
data_agm010806331
_cell_length_a     3.86918
_cell_length_b     3.86918
_cell_length_c     23.79222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.18310
_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 0.00000 0.00000 0.65926 1.00000
  Ba2 Ba 0.00000 0.00000 0.15653 1.00000
  Ba3 Ba 0.00000 0.00000 0.34074 1.00000
  Ba4 Ba 0.00000 0.00000 0.84347 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.57287 1.00000
  Cu2 Cu 0.50000 0.50000 0.07469 1.00000
  Cu3 Cu 0.50000 0.50000 0.42713 1.00000
  Cu4 Cu 0.50000 0.50000 0.92531 1.00000
  Cu5 Cu 0.50000 0.50000 0.25045 1.00000
  Cu6 Cu 0.50000 0.50000 0.74955 1.00000
  O1 O 0.50000 0.50000 0.66980 1.00000
  O2 O 0.50000 0.50000 0.17247 1.00000
  O3 O 0.50000 0.50000 0.33020 1.00000
  O4 O 0.50000 0.50000 0.82753 1.00000
  O5 O 0.50000 0.00000 0.55996 1.00000
  O6 O 0.50000 0.00000 0.06399 1.00000
  O7 O 0.00000 0.50000 0.55879 1.00000
  O8 O 0.00000 0.50000 0.06583 1.00000
  O9 O 0.50000 0.00000 0.44121 1.00000
  O10 O 0.50000 0.00000 0.93417 1.00000
  O11 O 0.00000 0.50000 0.44004 1.00000
  O12 O 0.00000 0.50000 0.93601 1.00000
  O13 O 0.50000 0.00000 0.25410 1.00000
  O14 O 0.00000 0.50000 0.74590 1.00000

获取直接链接