Navigation

HEAS Data Platform · Materials Science Database

CaGaP

Alexandria ALEX

Alex-ID: agm005679084 · Space group: Pnma (#62)

Basic Information

Formula
CaGaP
Alex-ID
agm005679084
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
265.77
ų
Cell a
4.4063
Å
Cell b
7.0499
Å
Cell c
8.5556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGaP
Ca
4.00 · 33.3%
Ga
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.7939
eV/atom
Corrected total energy
-51.2919
eV
Raw total energy
-51.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
2.0672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_302_spg62

Decomposition

Ca(GaP)2 CaGa4 Ca3GaP3

Computed at

2023-06-18 05:58:18.760502

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: agm005679084).

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 agm005679084
data_agm005679084
_cell_length_a     4.40626
_cell_length_b     7.04993
_cell_length_c     8.55560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.76945
_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 0.37120 0.16332 1.00000
  Ca2 Ca 0.75000 0.62880 0.83668 1.00000
  Ca3 Ca 0.75000 0.12880 0.66332 1.00000
  Ca4 Ca 0.25000 0.87120 0.33668 1.00000
  Ga1 Ga 0.25000 0.51105 0.57518 1.00000
  Ga2 Ga 0.75000 0.48895 0.42482 1.00000
  Ga3 Ga 0.75000 0.98895 0.07518 1.00000
  Ga4 Ga 0.25000 0.01105 0.92482 1.00000
  P1 P 0.25000 0.84351 0.67609 1.00000
  P2 P 0.75000 0.15649 0.32391 1.00000
  P3 P 0.75000 0.65649 0.17609 1.00000
  P4 P 0.25000 0.34351 0.82391 1.00000
Get direct link