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Ba2GaGeP

Alexandria ALEX

Alex-ID: agm005000645 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2GaGeP
Alex-ID
agm005000645
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.12
ų
Cell a
4.4230
Å
Cell b
7.9010
Å
Cell c
9.9529
Å
α angle
107.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GaGeP
Ba
4.00 · 40.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.7082
eV/atom
Corrected total energy
-40.8860
eV
Raw total energy
-40.8860
eV

Electronic Structure

Indirect band gap
0.0331
eV
Direct band gap
0.1676
eV
DOS at Fermi level
1.0048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Ba4P3 Ba3Ge5 BaGaGe Ba3GaP3

Computed at

2022-08-04 13:37:32.795118

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: agm005000645).

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 agm005000645
data_agm005000645
_cell_length_a     4.42305
_cell_length_b     7.90096
_cell_length_c     9.95293
_cell_angle_alpha  107.28128
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.11692
_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 0.75000 0.79855 0.59307 1.00000
  Ba2 Ba 0.75000 0.76931 0.04052 1.00000
  Ba3 Ba 0.25000 0.20145 0.40693 1.00000
  Ba4 Ba 0.25000 0.23069 0.95948 1.00000
  Ga1 Ga 0.25000 0.51627 0.74060 1.00000
  Ga2 Ga 0.75000 0.48373 0.25940 1.00000
  Ge1 Ge 0.25000 0.66218 0.29921 1.00000
  Ge2 Ge 0.75000 0.33782 0.70079 1.00000
  P1 P 0.25000 0.82310 0.82446 1.00000
  P2 P 0.75000 0.17690 0.17554 1.00000
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