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PrTmGa6

Alexandria ALEX

Alex-ID: agm003772044 · Space group: P-6m2 (#187)

Basic Information

Formula
PrTmGa6
Alex-ID
agm003772044
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
160.86
ų
Cell a
4.6083
Å
Cell b
6.3487
Å
Cell c
6.3487
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmGa6
Pr
1.00 · 12.5%
Tm
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-31.6087
eV
Raw total energy
-31.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.6461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PrGa3 TmGa3

Computed at

2022-04-22 04:11:17.490784

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: agm003772044).

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 agm003772044
data_agm003772044
_cell_length_a     4.60827
_cell_length_b     6.34874
_cell_length_c     6.34874
_cell_angle_alpha  119.99845
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.86095
_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
  Pr1 Pr 0.50000 0.41660 0.58340 1.00000
  Tm1 Tm 0.00000 0.08332 0.91668 1.00000
  Ga1 Ga 0.00000 0.03591 0.39300 1.00000
  Ga2 Ga 0.00000 0.60700 0.96409 1.00000
  Ga3 Ga 0.00000 0.60697 0.39303 1.00000
  Ga4 Ga 0.50000 0.45409 0.10213 1.00000
  Ga5 Ga 0.50000 0.89787 0.54591 1.00000
  Ga6 Ga 0.50000 0.89793 0.10207 1.00000
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