Navigation

HEAS Data Platform · Materials Science Database

Ba3(GaP2)2

Alexandria ALEX

Alex-ID: agm005642425 · Space group: C2/c (#15)

Basic Information

Formula
Ba3(GaP2)2
Alex-ID
agm005642425
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
552.05
ų
Cell a
7.8609
Å
Cell b
8.8837
Å
Cell c
9.0676
Å
α angle
119.33
°
β angle
89.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(GaP2)2
Ba
6.00 · 33.3%
Ga
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.7254
eV/atom
Corrected total energy
-79.9900
eV
Raw total energy
-79.9900
eV

Electronic Structure

Indirect band gap
0.5470
eV
Direct band gap
0.5947
eV
DOS at Fermi level
-0.2056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Ba3Ga3P5 Ba3GaP3

Computed at

2023-06-27 23:08:25.310425

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: agm005642425).

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 agm005642425
data_agm005642425
_cell_length_a     7.86087
_cell_length_b     8.88374
_cell_length_c     9.06764
_cell_angle_alpha  119.33133
_cell_angle_beta   89.81234
_cell_angle_gamma  90.00000
_cell_volume       552.04634
_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
  Ba1 Ba 0.10904 0.76299 0.73941 1.00000
  Ba2 Ba 0.39096 0.02358 0.26059 1.00000
  Ba3 Ba 0.89096 0.23701 0.26059 1.00000
  Ba4 Ba 0.60904 0.97642 0.73941 1.00000
  Ba5 Ba 0.75000 0.52952 1.00000 1.00000
  Ba6 Ba 0.25000 0.47048 0.00000 1.00000
  Ga1 Ga 0.52450 0.56385 0.34740 1.00000
  Ga2 Ga 0.97550 0.21645 0.65260 1.00000
  Ga3 Ga 0.47550 0.43615 0.65260 1.00000
  Ga4 Ga 0.02450 0.78355 0.34740 1.00000
  P1 P 0.48485 0.71035 0.87465 1.00000
  P2 P 0.01515 0.83570 0.12535 1.00000
  P3 P 0.51515 0.28965 0.12535 1.00000
  P4 P 0.98485 0.16430 0.87465 1.00000
  P5 P 0.81948 0.65141 0.43419 1.00000
  P6 P 0.68052 0.21722 0.56581 1.00000
  P7 P 0.18052 0.34859 0.56581 1.00000
  P8 P 0.31948 0.78278 0.43419 1.00000
Get direct link