CaBHO3

Alexandria ALEX

Alex-ID: agm005222057 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CaBHO3

Alex-ID

agm005222057

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

262.44

Å³

晶胞参数 a

9.5989

晶胞参数 b

3.5962

晶胞参数 c

8.1752

α 角

68.42

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

CaBHO3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7872

eV/atom

校正后总能量

-174.0692

原始总能量

-165.6417

电子结构

间接带隙

4.9573

直接带隙

4.9573

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_119_spg14

分解产物

CaBHO3

计算时间

2023-05-09 13:57:17.276602

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: agm005222057).

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 agm005222057
data_agm005222057
_cell_length_a     9.59891
_cell_length_b     3.59625
_cell_length_c     8.17517
_cell_angle_alpha  68.42500
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.43508
_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
  Ca1 Ca 0.00722 0.07794 0.21143 1.00000
  Ca2 Ca 0.50722 0.92206 0.28857 1.00000
  Ca3 Ca 0.99278 0.92206 0.78857 1.00000
  Ca4 Ca 0.49278 0.07794 0.71143 1.00000
  B1 B 0.26267 0.28688 0.92670 1.00000
  B2 B 0.76267 0.71312 0.57330 1.00000
  B3 B 0.73733 0.71312 0.07330 1.00000
  B4 B 0.23733 0.28688 0.42670 1.00000
  H1 H 0.26028 0.79481 0.15142 1.00000
  H2 H 0.76028 0.20519 0.34858 1.00000
  H3 H 0.73972 0.20519 0.84858 1.00000
  H4 H 0.23972 0.79481 0.65142 1.00000
  O1 O 0.11969 0.30969 0.92656 1.00000
  O2 O 0.61969 0.69031 0.57344 1.00000
  O3 O 0.88031 0.69031 0.07344 1.00000
  O4 O 0.38031 0.30969 0.42656 1.00000
  O5 O 0.34638 0.51759 0.79142 1.00000
  O6 O 0.84638 0.48241 0.70858 1.00000
  O7 O 0.65362 0.48241 0.20858 1.00000
  O8 O 0.15362 0.51759 0.29142 1.00000
  O9 O 0.33083 0.99262 0.07081 1.00000
  O10 O 0.83083 0.00738 0.42919 1.00000
  O11 O 0.66917 0.00738 0.92919 1.00000
  O12 O 0.16917 0.99262 0.57081 1.00000

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