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TbGa3CoIr

Alexandria ALEX

Alex-ID: agm005045895 · Space group: Cmcm (#63)

Basic Information

Formula
TbGa3CoIr
Alex-ID
agm005045895
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
223.59
ų
Cell a
5.4645
Å
Cell b
7.8020
Å
Cell c
6.5362
Å
α angle
126.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGa3CoIr
Tb
2.00 · 16.7%
Ga
6.00 · 50.0%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-63.8182
eV
Raw total energy
-63.8182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
6.5098
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_384_spg63

Decomposition

Tb2Ga5Co3 GaCo TbGaIr Tb2(Ga3Ir)3

Computed at

2022-07-05 15:51:56.704055

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: agm005045895).

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 agm005045895
data_agm005045895
_cell_length_a     5.46450
_cell_length_b     7.80201
_cell_length_c     6.53622
_cell_angle_alpha  126.64312
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.59250
_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
  Tb1 Tb 0.75000 0.29010 0.58019 1.00000
  Tb2 Tb 0.25000 0.70990 0.41981 1.00000
  Ga1 Ga 0.25000 0.17965 0.35931 1.00000
  Ga2 Ga 0.00000 0.24893 1.00000 1.00000
  Ga3 Ga 0.50000 0.75107 0.00000 1.00000
  Ga4 Ga 0.50000 0.24893 1.00000 1.00000
  Ga5 Ga 0.00000 0.75107 0.00000 1.00000
  Ga6 Ga 0.75000 0.82035 0.64069 1.00000
  Co1 Co 0.25000 0.96155 0.92309 1.00000
  Co2 Co 0.75000 0.03845 0.07691 1.00000
  Ir1 Ir 0.25000 0.41221 0.82441 1.00000
  Ir2 Ir 0.75000 0.58779 0.17559 1.00000
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