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Ca4As2Br3

Alexandria ALEX

Alex-ID: agm005692473 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca4As2Br3
Alex-ID
agm005692473
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
280.41
ų
Cell a
4.2256
Å
Cell b
4.2256
Å
Cell c
18.1344
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4As2Br3
Ca
4.00 · 44.4%
As
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-1.5270
eV/atom
Corrected total energy
-36.0691
eV
Raw total energy
-36.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0059
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ca3AsBr3 CaAs

Computed at

2023-06-26 19:25:30.851215

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: agm005692473).

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 agm005692473
data_agm005692473
_cell_length_a     4.22557
_cell_length_b     4.22557
_cell_length_c     18.13442
_cell_angle_alpha  90.05362
_cell_angle_beta   89.94636
_cell_angle_gamma  120.00204
_cell_volume       280.41116
_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 0.33367 0.66633 0.88360 1.00000
  Ca2 Ca 0.99915 0.00085 0.30484 1.00000
  Ca3 Ca 0.00085 0.99915 0.69516 1.00000
  Ca4 Ca 0.66633 0.33367 0.11640 1.00000
  As1 As 0.66723 0.33277 0.79808 1.00000
  As2 As 0.33277 0.66723 0.20192 1.00000
  Br1 Br 0.66561 0.33439 0.39181 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33439 0.66561 0.60819 1.00000
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