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Tm7In4Ga

Alexandria ALEX

Alex-ID: agm003667035 · Space group: C2/m (#12)

Basic Information

Formula
Tm7In4Ga
Alex-ID
agm003667035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.99
ų
Cell a
5.4683
Å
Cell b
9.1202
Å
Cell c
7.7958
Å
α angle
81.61
°
β angle
69.47
°
γ angle
72.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7In4Ga
Tm
7.00 · 58.3%
In
4.00 · 33.3%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2875
eV/atom
Formation energy
-0.1334
eV/atom
Corrected total energy
-47.0093
eV
Raw total energy
-47.0093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.2630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tm5InGa2 Tm5In4 Tm2In

Computed at

2022-04-26 14:44:03.680342

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: agm003667035).

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 agm003667035
data_agm003667035
_cell_length_a     5.46828
_cell_length_b     9.12022
_cell_length_c     7.79579
_cell_angle_alpha  81.60555
_cell_angle_beta   69.46864
_cell_angle_gamma  72.55509
_cell_volume       346.98552
_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 0.78448 0.86398 0.56706 1.00000
  Tm2 Tm 0.21552 0.13602 0.43294 1.00000
  Tm3 Tm 0.07182 0.69022 0.16614 1.00000
  Tm4 Tm 0.92818 0.30978 0.83386 1.00000
  Tm5 Tm 0.34770 0.58655 0.71805 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.65230 0.41345 0.28195 1.00000
  In1 In 0.56806 0.22125 0.64263 1.00000
  In2 In 0.43194 0.77875 0.35737 1.00000
  In3 In 0.70846 0.65538 0.92770 1.00000
  In4 In 0.29154 0.34462 0.07230 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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