Th2(Ga3Fe)3

Alexandria ALEX

Alex-ID: agm027749751 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Th2(Ga3Fe)3

Alex-ID

agm027749751

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

471.59

Å³

Cell a

7.4906

Cell b

7.4906

Cell c

9.6425

α angle

90.00

β angle

90.00

γ angle

119.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th2(Ga3Fe)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0509

eV/atom

Formation energy

-0.3433

eV/atom

Corrected total energy

-144.6053

Raw total energy

-144.6053

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0055

DOS at Fermi level

21.2152

Total magnetisation

-0.7720

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Th(GaFe)6 Ga3Fe ThGa2

Computed at

2025-03-01 02:11:13

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: agm027749751).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm027749751
data_agm027749751
_cell_length_a     7.49061
_cell_length_b     7.49061
_cell_length_c     9.64249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.34857
_cell_volume       471.59311
_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
  Th1 Th 0.99862 0.67243 0.25000 1.00000
  Th2 Th 0.00138 0.32757 0.75000 1.00000
  Th3 Th 0.67243 0.99862 0.25000 1.00000
  Th4 Th 0.32757 0.00138 0.75000 1.00000
  Ga1 Ga 0.13192 0.13192 0.25000 1.00000
  Ga2 Ga 0.86808 0.86808 0.75000 1.00000
  Ga3 Ga 0.00916 0.33683 0.07054 1.00000
  Ga4 Ga 0.99084 0.66317 0.92946 1.00000
  Ga5 Ga 0.99084 0.66317 0.57054 1.00000
  Ga6 Ga 0.33683 0.00916 0.42946 1.00000
  Ga7 Ga 0.00916 0.33683 0.42946 1.00000
  Ga8 Ga 0.66317 0.99084 0.57054 1.00000
  Ga9 Ga 0.66317 0.99084 0.92946 1.00000
  Ga10 Ga 0.33683 0.00916 0.07054 1.00000
  Ga11 Ga 0.33997 0.33997 0.55324 1.00000
  Ga12 Ga 0.66003 0.66003 0.44676 1.00000
  Ga13 Ga 0.66003 0.66003 0.05324 1.00000
  Ga14 Ga 0.33997 0.33997 0.94676 1.00000
  Ga15 Ga 0.33762 0.54769 0.25000 1.00000
  Ga16 Ga 0.66238 0.45231 0.75000 1.00000
  Ga17 Ga 0.54769 0.33762 0.25000 1.00000
  Ga18 Ga 0.45231 0.66238 0.75000 1.00000
  Fe1 Fe 0.67374 0.32626 0.00000 1.00000
  Fe2 Fe 0.32626 0.67374 0.00000 1.00000
  Fe3 Fe 0.32626 0.67374 0.50000 1.00000
  Fe4 Fe 0.67374 0.32626 0.50000 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Fe6 Fe 0.00000 0.00000 0.50000 1.00000

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