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Ba8GaP2

Alexandria ALEX

Alex-ID: agm005999600 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8GaP2
Alex-ID
agm005999600
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
624.28
ų
Cell a
6.6230
Å
Cell b
10.4346
Å
Cell c
10.4326
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GaP2
Ba
8.00 · 72.7%
Ga
1.00 · 9.1%
P
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.3045
eV/atom
Corrected total energy
-32.5809
eV
Raw total energy
-32.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1970
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

Ba4Ga Ba2P

Computed at

2023-09-29 13:30:22

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: agm005999600).

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 agm005999600
data_agm005999600
_cell_length_a     6.62304
_cell_length_b     10.43456
_cell_length_c     10.43257
_cell_angle_alpha  120.01635
_cell_angle_beta   89.99669
_cell_angle_gamma  90.00020
_cell_volume       624.28389
_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 0.27842 0.66666 0.33323 1.00000
  Ba2 Ba 0.72158 0.33334 0.66673 1.00000
  Ba3 Ba 0.75151 0.83378 0.16473 1.00000
  Ba4 Ba 0.24851 0.16477 0.33101 1.00000
  Ba5 Ba 0.24851 0.66901 0.83367 1.00000
  Ba6 Ba 0.24849 0.16623 0.83526 1.00000
  Ba7 Ba 0.75149 0.83522 0.66897 1.00000
  Ba8 Ba 0.75149 0.33099 0.16633 1.00000
  Ga1 Ga 0.00000 0.00000 1.00000 1.00000
  P1 P 0.20415 0.33333 0.66674 1.00000
  P2 P 0.79585 0.66667 0.33324 1.00000
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