Navigation

HEAS Data Platform · Materials Science Database

BaCaGa

Alexandria ALEX

Alex-ID: agm001836611 · Space group: I4mm (#107)

Basic Information

Formula
BaCaGa
Alex-ID
agm001836611
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
109.02
ų
Cell a
3.9425
Å
Cell b
3.9425
Å
Cell c
7.5477
Å
α angle
105.14
°
β angle
105.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaGa
Ca
1.00 · 33.3%
Ba
1.00 · 33.3%
Ga
1.00 · 33.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.2701
eV/atom
Corrected total energy
-7.7645
eV
Raw total energy
-7.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8858
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Ba4Ga Ca8Ga7 Ba

Computed at

2021-08-03 13:16:26

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: agm001836611).

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 agm001836611
data_agm001836611
_cell_length_a     3.94253
_cell_length_b     3.94253
_cell_length_c     7.54765
_cell_angle_alpha  105.13984
_cell_angle_beta   105.13984
_cell_angle_gamma  90.00000
_cell_volume       109.02135
_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 0.29014 0.29014 0.58027 1.00000
  Ba1 Ba 0.02807 0.02807 0.05614 1.00000
  Ga1 Ga 0.68179 0.68179 0.36359 1.00000
Get direct link