Navigation

HEAS Data Platform · Materials Science Database

Tm3Ga7Tc2

Alexandria ALEX

Alex-ID: agm003350776 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3Ga7Tc2
Alex-ID
agm003350776
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
248.54
ų
Cell a
4.6793
Å
Cell b
4.6875
Å
Cell c
11.5708
Å
α angle
101.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga7Tc2
Tm
3.00 · 25.0%
Ga
7.00 · 58.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-58.4886
eV
Raw total energy
-58.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
4.5021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

GaTc2 TmGa2

Computed at

2022-02-02 21:37:05.826997

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: agm003350776).

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 agm003350776
data_agm003350776
_cell_length_a     4.67925
_cell_length_b     4.68753
_cell_length_c     11.57084
_cell_angle_alpha  101.68658
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.53536
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.68419 0.36838 1.00000
  Tm3 Tm 0.50000 0.31581 0.63162 1.00000
  Ga1 Ga 0.00000 0.40567 0.81135 1.00000
  Ga2 Ga 0.00000 0.78117 0.56234 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.59433 0.18865 1.00000
  Ga5 Ga 0.50000 0.09342 0.18683 1.00000
  Ga6 Ga 0.50000 0.90658 0.81317 1.00000
  Ga7 Ga 0.00000 0.21883 0.43766 1.00000
  Tc1 Tc 0.00000 0.89350 0.78701 1.00000
  Tc2 Tc 0.00000 0.10650 0.21299 1.00000
Get direct link