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Tm2Ga6Tc

Alexandria ALEX

Alex-ID: agm005809847 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm2Ga6Tc
Alex-ID
agm005809847
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
167.98
ų
Cell a
6.1954
Å
Cell b
6.1954
Å
Cell c
6.1934
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ga6Tc
Tm
2.00 · 22.2%
Ga
6.00 · 66.7%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.4488
eV/atom
Corrected total energy
-41.5244
eV
Raw total energy
-41.5244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.2383
Total magnetisation
0.9975
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Tm4Ga12Tc GaTc2 TmGa2

Computed at

2023-07-07 05:28:01.145464

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: agm005809847).

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 agm005809847
data_agm005809847
_cell_length_a     6.19542
_cell_length_b     6.19542
_cell_length_c     6.19342
_cell_angle_alpha  59.96727
_cell_angle_beta   59.96725
_cell_angle_gamma  59.97169
_cell_volume       167.97700
_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 0.24996 0.24996 0.24963 1.00000
  Tm2 Tm 0.75004 0.75004 0.75037 1.00000
  Ga1 Ga 0.21565 0.21565 0.78395 1.00000
  Ga2 Ga 0.21552 0.78433 0.21565 1.00000
  Ga3 Ga 0.78448 0.21567 0.78435 1.00000
  Ga4 Ga 0.78433 0.21552 0.21565 1.00000
  Ga5 Ga 0.21567 0.78448 0.78435 1.00000
  Ga6 Ga 0.78435 0.78435 0.21605 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
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