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BaCaGaIr

Alexandria ALEX

Alex-ID: agm005189898 · Space group: R3m (#160)

Basic Information

Formula
BaCaGaIr
Alex-ID
agm005189898
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.09
ų
Cell a
4.3864
Å
Cell b
4.3864
Å
Cell c
8.2648
Å
α angle
74.61
°
β angle
74.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaGaIr
Ba
1.00 · 25.0%
Ca
1.00 · 25.0%
Ga
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-17.5406
eV
Raw total energy
-17.5406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
2.4487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

Ca2GaIr2 Ca3Ga3Ir2 Ba2GaIr Ba6Ir

Computed at

2022-07-10 09:40:38.390045

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: agm005189898).

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 agm005189898
data_agm005189898
_cell_length_a     4.38639
_cell_length_b     4.38639
_cell_length_c     8.26484
_cell_angle_alpha  74.61139
_cell_angle_beta   74.61139
_cell_angle_gamma  60.00000
_cell_volume       131.09007
_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 0.84197 0.84197 0.47408 1.00000
  Ca1 Ca 0.01090 0.01090 0.96731 1.00000
  Ga1 Ga 0.27026 0.27026 0.18922 1.00000
  Ir1 Ir 0.60274 0.60274 0.19178 1.00000
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