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TbGa2FeO6

Alexandria ALEX

Alex-ID: agm059492997 · Space group: C2/c (#15)

Basic Information

Formula
TbGa2FeO6
Alex-ID
agm059492997
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
243.26
ų
Cell a
6.7974
Å
Cell b
6.7974
Å
Cell c
5.4765
Å
α angle
80.07
°
β angle
99.93
°
γ angle
99.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGa2FeO6
Tb
2.00 · 10.0%
Ga
4.00 · 20.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-2.6242
eV/atom
Corrected total energy
-150.2888
eV
Raw total energy
-136.3953
eV

Electronic Structure

Indirect band gap
2.6436
eV
Direct band gap
2.7667
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0006
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Ga3FeO6 Tb3Ga3(FeO6)2

Computed at

2024-12-23 03:52:21

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: agm059492997).

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 agm059492997
data_agm059492997
_cell_length_a     6.79736
_cell_length_b     6.79736
_cell_length_c     5.47649
_cell_angle_alpha  80.06757
_cell_angle_beta   99.93243
_cell_angle_gamma  99.25207
_cell_volume       243.25911
_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 0.68032 0.68032 0.75000 1.00000
  Tb2 Tb 0.31968 0.31968 0.25000 1.00000
  Ga1 Ga 0.38752 0.81843 0.21769 1.00000
  Ga2 Ga 0.81843 0.38752 0.28231 1.00000
  Ga3 Ga 0.61248 0.18157 0.78231 1.00000
  Ga4 Ga 0.18157 0.61248 0.71769 1.00000
  Fe1 Fe 0.09038 0.09038 0.75000 1.00000
  Fe2 Fe 0.90962 0.90962 0.25000 1.00000
  O1 O 0.19852 0.99533 0.12245 1.00000
  O2 O 0.99533 0.19852 0.37755 1.00000
  O3 O 0.80148 0.00467 0.87755 1.00000
  O4 O 0.00467 0.80148 0.62245 1.00000
  O5 O 0.64655 0.89262 0.36879 1.00000
  O6 O 0.89262 0.64655 0.13121 1.00000
  O7 O 0.35345 0.10738 0.63121 1.00000
  O8 O 0.10738 0.35345 0.86879 1.00000
  O9 O 0.32069 0.59388 0.45940 1.00000
  O10 O 0.59388 0.32069 0.04060 1.00000
  O11 O 0.67931 0.40612 0.54060 1.00000
  O12 O 0.40612 0.67931 0.95940 1.00000
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