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Tm6In2Ga

Alexandria ALEX

Alex-ID: agm003486441 · Space group: Immm (#71)

Basic Information

Formula
Tm6In2Ga
Alex-ID
agm003486441
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.08
ų
Cell a
5.0419
Å
Cell b
7.1405
Å
Cell c
8.7314
Å
α angle
114.14
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6In2Ga
Tm
6.00 · 66.7%
In
2.00 · 22.2%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
-0.1250
eV/atom
Corrected total energy
-36.5228
eV
Raw total energy
-36.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3327
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Tm6InGa2 Tm2In

Computed at

2022-02-24 16:15:23.070187

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: agm003486441).

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 agm003486441
data_agm003486441
_cell_length_a     5.04192
_cell_length_b     7.14050
_cell_length_c     8.73139
_cell_angle_alpha  114.13564
_cell_angle_beta   106.81138
_cell_angle_gamma  90.00000
_cell_volume       272.07816
_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 0.16219 0.40659 0.32446 1.00000
  Tm2 Tm 0.83781 0.08213 0.67554 1.00000
  Tm3 Tm 0.83781 0.59341 0.67554 1.00000
  Tm4 Tm 0.50000 0.23871 0.00000 1.00000
  Tm5 Tm 0.16219 0.91787 0.32446 1.00000
  Tm6 Tm 0.50000 0.76129 1.00000 1.00000
  In1 In 0.66587 0.66595 0.33191 1.00000
  In2 In 0.33413 0.33405 0.66809 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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