Navigation

HEAS Data Platform · Materials Science Database

CaPBrO8

Alexandria ALEX

Alex-ID: agm005278488 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaPBrO8
Alex-ID
agm005278488
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
438.74
ų
Cell a
10.3698
Å
Cell b
10.3698
Å
Cell c
7.0874
Å
α angle
85.10
°
β angle
85.10
°
γ angle
35.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPBrO8
Ca
2.00 · 9.1%
P
2.00 · 9.1%
Br
2.00 · 9.1%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-1.6548
eV/atom
Corrected total energy
-133.9064
eV
Raw total energy
-122.6698
eV

Electronic Structure

Indirect band gap
0.3626
eV
Direct band gap
0.3627
eV
DOS at Fermi level
-0.2618
Total magnetisation
8.1185
μB

Additional Information

Prototype ID

ABCD8_17_spg15

Decomposition

CaO10 Ca4P6O19 Ca2P2O7 BrO4

Computed at

2024-10-09 15:26:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278488).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005278488
data_agm005278488
_cell_length_a     10.36981
_cell_length_b     10.36981
_cell_length_c     7.08737
_cell_angle_alpha  85.09809
_cell_angle_beta   85.09809
_cell_angle_gamma  35.31095
_cell_volume       438.74469
_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 0.35359 0.64641 0.25000 1.00000
  Ca2 Ca 0.64641 0.35359 0.75000 1.00000
  P1 P 0.84107 0.15893 0.25000 1.00000
  P2 P 0.15893 0.84107 0.75000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  O1 O 0.95537 0.93007 0.26469 1.00000
  O2 O 0.06993 0.04463 0.23531 1.00000
  O3 O 0.04463 0.06993 0.73531 1.00000
  O4 O 0.93007 0.95537 0.76469 1.00000
  O5 O 0.69230 0.30803 0.42192 1.00000
  O6 O 0.69197 0.30770 0.07808 1.00000
  O7 O 0.30770 0.69197 0.57808 1.00000
  O8 O 0.30803 0.69230 0.92192 1.00000
  O9 O 0.30127 0.35528 0.43288 1.00000
  O10 O 0.64472 0.69873 0.06712 1.00000
  O11 O 0.69873 0.64472 0.56712 1.00000
  O12 O 0.35528 0.30127 0.93288 1.00000
  O13 O 0.86524 0.48798 0.46693 1.00000
  O14 O 0.51202 0.13476 0.03307 1.00000
  O15 O 0.13476 0.51202 0.53307 1.00000
  O16 O 0.48798 0.86524 0.96693 1.00000
Get direct link