Sm3Ga2(CoO4)3

Alexandria ALEX

Alex-ID: agm079104329 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Sm3Ga2(CoO4)3

Alex-ID

agm079104329

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

990.22

Å³

Cell a

10.8755

Cell b

10.8755

Cell c

10.8755

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3Ga2(CoO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0556

eV/atom

Formation energy

-2.4994

eV/atom

Corrected total energy

-604.3446

Raw total energy

-548.1467

Electronic Structure

Indirect band gap

0.0815

Direct band gap

0.0815

DOS at Fermi level

0.5688

Total magnetisation

48.0013

μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

Sm3GaO6 Co3O4 Sm3Ga5O12 SmO2

Computed at

2025-01-09 20:00:16

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: agm079104329).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm079104329
data_agm079104329
_cell_length_a     10.87554
_cell_length_b     10.87554
_cell_length_c     10.87554
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       990.21800
_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
  Sm1 Sm 0.37500 0.12500 0.25000 1.00000
  Sm2 Sm 0.62500 0.87500 0.75000 1.00000
  Sm3 Sm 0.12500 0.37500 0.75000 1.00000
  Sm4 Sm 0.87500 0.62500 0.25000 1.00000
  Sm5 Sm 0.25000 0.37500 0.12500 1.00000
  Sm6 Sm 0.75000 0.62500 0.87500 1.00000
  Sm7 Sm 0.75000 0.12500 0.37500 1.00000
  Sm8 Sm 0.25000 0.87500 0.62500 1.00000
  Sm9 Sm 0.12500 0.25000 0.37500 1.00000
  Sm10 Sm 0.87500 0.75000 0.62500 1.00000
  Sm11 Sm 0.37500 0.75000 0.12500 1.00000
  Sm12 Sm 0.62500 0.25000 0.87500 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  Ga5 Ga 0.50000 0.50000 0.00000 1.00000
  Ga6 Ga 0.50000 0.50000 0.50000 1.00000
  Ga7 Ga 0.00000 0.50000 0.50000 1.00000
  Ga8 Ga 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.62500 0.37500 0.25000 1.00000
  Co2 Co 0.37500 0.62500 0.75000 1.00000
  Co3 Co 0.87500 0.12500 0.75000 1.00000
  Co4 Co 0.12500 0.87500 0.25000 1.00000
  Co5 Co 0.25000 0.62500 0.37500 1.00000
  Co6 Co 0.75000 0.37500 0.62500 1.00000
  Co7 Co 0.75000 0.87500 0.12500 1.00000
  Co8 Co 0.25000 0.12500 0.87500 1.00000
  Co9 Co 0.37500 0.25000 0.62500 1.00000
  Co10 Co 0.62500 0.75000 0.37500 1.00000
  Co11 Co 0.12500 0.75000 0.87500 1.00000
  Co12 Co 0.87500 0.25000 0.12500 1.00000
  O1 O 0.11989 0.02522 0.20296 1.00000
  O2 O 0.88011 0.97478 0.79704 1.00000
  O3 O 0.02522 0.32226 0.90534 1.00000
  O4 O 0.97478 0.67774 0.09466 1.00000
  O5 O 0.32226 0.91692 0.29704 1.00000
  O6 O 0.67774 0.08308 0.70296 1.00000
  O7 O 0.91692 0.11989 0.59466 1.00000
  O8 O 0.08308 0.88011 0.40534 1.00000
  O9 O 0.38011 0.58308 0.90534 1.00000
  O10 O 0.61989 0.41692 0.09466 1.00000
  O11 O 0.47478 0.38011 0.29704 1.00000
  O12 O 0.52522 0.61989 0.70296 1.00000
  O13 O 0.17774 0.47478 0.59466 1.00000
  O14 O 0.82226 0.52522 0.40534 1.00000
  O15 O 0.58308 0.17774 0.20296 1.00000
  O16 O 0.41692 0.82226 0.79704 1.00000
  O17 O 0.20296 0.11989 0.02522 1.00000
  O18 O 0.79704 0.88011 0.97478 1.00000
  O19 O 0.90534 0.02522 0.32226 1.00000
  O20 O 0.09466 0.97478 0.67774 1.00000
  O21 O 0.29704 0.32226 0.91692 1.00000
  O22 O 0.70296 0.67774 0.08308 1.00000
  O23 O 0.59466 0.91692 0.11989 1.00000
  O24 O 0.40534 0.08308 0.88011 1.00000
  O25 O 0.90534 0.38011 0.58308 1.00000
  O26 O 0.09466 0.61989 0.41692 1.00000
  O27 O 0.29704 0.47478 0.38011 1.00000
  O28 O 0.70296 0.52522 0.61989 1.00000
  O29 O 0.59466 0.17774 0.47478 1.00000
  O30 O 0.40534 0.82226 0.52522 1.00000
  O31 O 0.20296 0.58308 0.17774 1.00000
  O32 O 0.79704 0.41692 0.82226 1.00000
  O33 O 0.02522 0.20296 0.11989 1.00000
  O34 O 0.97478 0.79704 0.88011 1.00000
  O35 O 0.32226 0.90534 0.02522 1.00000
  O36 O 0.67774 0.09466 0.97478 1.00000
  O37 O 0.91692 0.29704 0.32226 1.00000
  O38 O 0.08308 0.70296 0.67774 1.00000
  O39 O 0.11989 0.59466 0.91692 1.00000
  O40 O 0.88011 0.40534 0.08308 1.00000
  O41 O 0.58308 0.90534 0.38011 1.00000
  O42 O 0.41692 0.09466 0.61989 1.00000
  O43 O 0.38011 0.29704 0.47478 1.00000
  O44 O 0.61989 0.70296 0.52522 1.00000
  O45 O 0.47478 0.59466 0.17774 1.00000
  O46 O 0.52522 0.40534 0.82226 1.00000
  O47 O 0.17774 0.20296 0.58308 1.00000
  O48 O 0.82226 0.79704 0.41692 1.00000

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