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Tm3ScGa3

Alexandria ALEX

Alex-ID: agm003545114 · Space group: C2/m (#12)

Basic Information

Formula
Tm3ScGa3
Alex-ID
agm003545114
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.30
ų
Cell a
6.9753
Å
Cell b
6.9753
Å
Cell c
6.9643
Å
α angle
90.82
°
β angle
90.82
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScGa3
Tm
6.00 · 42.9%
Sc
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
-0.3613
eV/atom
Corrected total energy
-62.7266
eV
Raw total energy
-62.7266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.1768
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Tm2Sc3Ga4 Tm3Ga2 TmGa

Computed at

2022-04-04 07:30:56.510051

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: agm003545114).

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 agm003545114
data_agm003545114
_cell_length_a     6.97532
_cell_length_b     6.97532
_cell_length_c     6.96426
_cell_angle_alpha  90.82386
_cell_angle_beta   90.82386
_cell_angle_gamma  96.91423
_cell_volume       336.30357
_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 0.65044 0.65044 0.35483 1.00000
  Tm2 Tm 0.19117 0.80883 0.50000 1.00000
  Tm3 Tm 0.80883 0.19117 0.50000 1.00000
  Tm4 Tm 0.26359 0.73641 0.00000 1.00000
  Tm5 Tm 0.73641 0.26359 0.00000 1.00000
  Tm6 Tm 0.34956 0.34956 0.64517 1.00000
  Sc1 Sc 0.73177 0.73177 0.87498 1.00000
  Sc2 Sc 0.26823 0.26823 0.12502 1.00000
  Ga1 Ga 0.95974 0.95974 0.19205 1.00000
  Ga2 Ga 0.99606 0.49988 0.74340 1.00000
  Ga3 Ga 0.49988 0.99606 0.74340 1.00000
  Ga4 Ga 0.00394 0.50012 0.25660 1.00000
  Ga5 Ga 0.50012 0.00394 0.25660 1.00000
  Ga6 Ga 0.04026 0.04026 0.80795 1.00000
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