CaPBrO8

Alexandria ALEX

Alex-ID: agm006209705 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CaPBrO8

Alex-ID

agm006209705

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

464.27

Å³

晶胞参数 a

11.6971

晶胞参数 b

11.6971

晶胞参数 c

7.1247

α 角

72.43

β 角

72.43

γ 角

30.09

组成

元素组成（原子分数）

组成信息

化学式

CaPBrO8

2.00 · 9.1%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1376

eV/atom

形成能

-1.6576

eV/atom

校正后总能量

-133.9677

原始总能量

-122.7311

电子结构

间接带隙

0.0000

直接带隙

0.0312

费米能级态密度

14.8359

总磁矩

7.5838

μB

其他信息

原型 ID

ABCD8_10_spg15

分解产物

CaO10 Ca4P6O19 Ca2P2O7 BrO4

计算时间

2024-01-29 10:41:14

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: agm006209705).

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 agm006209705
data_agm006209705
_cell_length_a     11.69706
_cell_length_b     11.69706
_cell_length_c     7.12473
_cell_angle_alpha  72.42614
_cell_angle_beta   72.42614
_cell_angle_gamma  30.09296
_cell_volume       464.27192
_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
  P1 P 0.14193 0.85807 0.25000 1.00000
  P2 P 0.85807 0.14193 0.75000 1.00000
  Ca1 Ca 0.65575 0.34425 0.25000 1.00000
  Ca2 Ca 0.34425 0.65575 0.75000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  O1 O 0.93209 0.95205 0.30336 1.00000
  O2 O 0.04795 0.06791 0.19664 1.00000
  O3 O 0.06791 0.04795 0.69664 1.00000
  O4 O 0.95205 0.93209 0.80336 1.00000
  O5 O 0.30128 0.70255 0.07639 1.00000
  O6 O 0.29745 0.69872 0.42361 1.00000
  O7 O 0.69872 0.29745 0.92361 1.00000
  O8 O 0.70255 0.30128 0.57639 1.00000
  O9 O 0.58146 0.08644 0.20259 1.00000
  O10 O 0.91356 0.41854 0.29741 1.00000
  O11 O 0.41854 0.91356 0.79741 1.00000
  O12 O 0.08644 0.58146 0.70259 1.00000
  O13 O 0.43017 0.92594 0.95441 1.00000
  O14 O 0.07406 0.56983 0.54559 1.00000
  O15 O 0.56983 0.07406 0.04559 1.00000
  O16 O 0.92594 0.43017 0.45441 1.00000

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