CaHClO

Alexandria ALEX

Alex-ID: agm007601355 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CaHClO

Alex-ID

agm007601355

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

267.13

Å³

晶胞参数 a

3.6566

晶胞参数 b

6.8652

晶胞参数 c

10.6412

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

CaHClO

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.0425

eV/atom

形成能

-2.4475

eV/atom

校正后总能量

-84.9760

原始总能量

-82.1668

电子结构

间接带隙

4.9076

直接带隙

4.9374

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD_1431_spg58

分解产物

CaHClO

计算时间

2024-04-07 09:53:52

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: agm007601355).

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

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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 agm007601355
data_agm007601355
_cell_length_a     3.65664
_cell_length_b     6.86519
_cell_length_c     10.64123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.13229
_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 0.25000 0.64512 0.88667 1.00000
  Ca2 Ca 0.25000 0.14512 0.61333 1.00000
  Ca3 Ca 0.75000 0.35488 0.11333 1.00000
  Ca4 Ca 0.75000 0.85488 0.38667 1.00000
  H1 H 0.25000 0.72196 0.57124 1.00000
  H2 H 0.25000 0.22196 0.92876 1.00000
  H3 H 0.75000 0.27804 0.42876 1.00000
  H4 H 0.75000 0.77804 0.07124 1.00000
  Cl1 Cl 0.75000 0.48093 0.70300 1.00000
  Cl2 Cl 0.75000 0.98093 0.79700 1.00000
  Cl3 Cl 0.25000 0.51907 0.29700 1.00000
  Cl4 Cl 0.25000 0.01907 0.20300 1.00000
  O1 O 0.25000 0.83876 0.51921 1.00000
  O2 O 0.25000 0.33876 0.98079 1.00000
  O3 O 0.75000 0.16124 0.48079 1.00000
  O4 O 0.75000 0.66124 0.01921 1.00000

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