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TmNbGa6

Alexandria ALEX

Alex-ID: agm003774151 · Space group: C2/m (#12)

Basic Information

Formula
TmNbGa6
Alex-ID
agm003774151
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.70
ų
Cell a
5.0376
Å
Cell b
5.0376
Å
Cell c
9.5535
Å
α angle
56.77
°
β angle
56.77
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNbGa6
Tm
1.00 · 12.5%
Nb
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-34.0718
eV
Raw total energy
-34.0718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
4.4072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

NbGa3 TmGa3

Computed at

2022-04-20 02:12:17.317911

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: agm003774151).

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 agm003774151
data_agm003774151
_cell_length_a     5.03763
_cell_length_b     5.03763
_cell_length_c     9.55346
_cell_angle_alpha  56.76706
_cell_angle_beta   56.76706
_cell_angle_gamma  90.72720
_cell_volume       151.69982
_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 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.31591 0.94475 0.18919 1.00000
  Ga2 Ga 0.94475 0.31591 0.18919 1.00000
  Ga3 Ga 0.05525 0.68409 0.81081 1.00000
  Ga4 Ga 0.68409 0.05525 0.81081 1.00000
  Ga5 Ga 0.67687 0.67687 0.69380 1.00000
  Ga6 Ga 0.32313 0.32313 0.30620 1.00000
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