Tm2(Ga3Fe)3

Alexandria ALEX

Alex-ID: agm024621603 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Tm2(Ga3Fe)3

Alex-ID

agm024621603

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

442.71

Å³

Cell a

7.3405

Cell b

7.3405

Cell c

10.4084

α angle

69.42

β angle

110.58

γ angle

120.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2(Ga3Fe)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0387

eV/atom

Formation energy

-0.3594

eV/atom

Corrected total energy

-133.2541

Raw total energy

-133.2541

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0051

DOS at Fermi level

19.3309

Total magnetisation

-0.3235

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Tm4Ga12Fe Tm(GaFe)6 Ga3Fe

Computed at

2025-01-22 12:11:04

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: agm024621603).

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 agm024621603
data_agm024621603
_cell_length_a     7.34046
_cell_length_b     7.34046
_cell_length_c     10.40844
_cell_angle_alpha  69.42467
_cell_angle_beta   110.57533
_cell_angle_gamma  120.29478
_cell_volume       442.70881
_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
  Tm1 Tm 0.24897 0.58652 0.75006 1.00000
  Tm2 Tm 0.75103 0.41348 0.24994 1.00000
  Tm3 Tm 0.58652 0.24897 0.74994 1.00000
  Tm4 Tm 0.41348 0.75103 0.25006 1.00000
  Ga1 Ga 0.91773 0.70396 0.74874 1.00000
  Ga2 Ga 0.08227 0.29604 0.25126 1.00000
  Ga3 Ga 0.70396 0.91773 0.75126 1.00000
  Ga4 Ga 0.29604 0.08227 0.24874 1.00000
  Ga5 Ga 0.64545 0.52629 0.92884 1.00000
  Ga6 Ga 0.35455 0.47371 0.07116 1.00000
  Ga7 Ga 0.52629 0.64545 0.57116 1.00000
  Ga8 Ga 0.47371 0.35455 0.42884 1.00000
  Ga9 Ga 0.13743 0.13743 0.75000 1.00000
  Ga10 Ga 0.86257 0.86257 0.25000 1.00000
  Ga11 Ga 0.98178 0.18380 0.94018 1.00000
  Ga12 Ga 0.01822 0.81620 0.05982 1.00000
  Ga13 Ga 0.18380 0.98178 0.55982 1.00000
  Ga14 Ga 0.81620 0.01822 0.44018 1.00000
  Ga15 Ga 0.85910 0.30667 0.57044 1.00000
  Ga16 Ga 0.14090 0.69333 0.42956 1.00000
  Ga17 Ga 0.30667 0.85910 0.92956 1.00000
  Ga18 Ga 0.69333 0.14090 0.07044 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.17421 0.34822 0.49895 1.00000
  Fe4 Fe 0.82579 0.65178 0.50105 1.00000
  Fe5 Fe 0.34822 0.17421 0.00105 1.00000
  Fe6 Fe 0.65178 0.82579 0.99895 1.00000

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