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Ba2Ga2Ge2P

Alexandria ALEX

Alex-ID: agm004556151 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ga2Ge2P
Alex-ID
agm004556151
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.64
ų
Cell a
4.9910
Å
Cell b
6.0057
Å
Cell c
8.4863
Å
α angle
56.39
°
β angle
89.99
°
γ angle
65.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga2Ge2P
Ba
2.00 · 28.6%
Ga
2.00 · 28.6%
Ge
2.00 · 28.6%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.5269
eV/atom
Corrected total energy
-28.2371
eV
Raw total energy
-28.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_158_spg12

Decomposition

Ba3GaP3 BaGe2 Ba(GaGe)2

Computed at

2022-06-23 00:30:52.811779

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: agm004556151).

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 agm004556151
data_agm004556151
_cell_length_a     4.99099
_cell_length_b     6.00569
_cell_length_c     8.48631
_cell_angle_alpha  56.39490
_cell_angle_beta   89.99003
_cell_angle_gamma  65.45531
_cell_volume       183.64083
_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 0.56976 0.86082 0.81892 1.00000
  Ba2 Ba 0.43024 0.13918 0.18108 1.00000
  Ga1 Ga 0.77796 0.44483 0.64479 1.00000
  Ga2 Ga 0.22204 0.55517 0.35521 1.00000
  Ge1 Ge 0.85021 0.29899 0.39761 1.00000
  Ge2 Ge 0.14979 0.70101 0.60239 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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