Navigation

HEAS Data Platform · Materials Science Database

Ca6P3Br2Cl

Alexandria ALEX

Alex-ID: agm033281613 · Space group: C2/m (#12)

Basic Information

Formula
Ca6P3Br2Cl
Alex-ID
agm033281613
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.16
ų
Cell a
9.5196
Å
Cell b
9.5196
Å
Cell c
8.5325
Å
α angle
76.29
°
β angle
103.71
°
γ angle
154.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6P3Br2Cl
Ca
6.00 · 50.0%
P
3.00 · 25.0%
Br
2.00 · 16.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.6421
eV/atom
Corrected total energy
-52.5473
eV
Raw total energy
-52.5473
eV

Electronic Structure

Indirect band gap
1.6059
eV
Direct band gap
1.6936
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ca2PCl Ca2PBr

Computed at

2025-01-21 17:56:42

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: agm033281613).

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 agm033281613
data_agm033281613
_cell_length_a     9.51959
_cell_length_b     9.51959
_cell_length_c     8.53250
_cell_angle_alpha  76.29048
_cell_angle_beta   103.70952
_cell_angle_gamma  154.39345
_cell_volume       324.16437
_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 0.32432 0.67568 0.94284 1.00000
  Ca2 Ca 0.65599 0.34401 0.60947 1.00000
  Ca3 Ca 0.67568 0.32432 0.05716 1.00000
  Ca4 Ca 0.98988 0.01012 0.27158 1.00000
  Ca5 Ca 0.01012 0.98988 0.72842 1.00000
  Ca6 Ca 0.34401 0.65599 0.39053 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.83331 0.16669 0.16601 1.00000
  P3 P 0.16669 0.83331 0.83399 1.00000
  Br1 Br 0.83380 0.16620 0.66769 1.00000
  Br2 Br 0.16620 0.83380 0.33231 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Get direct link