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Dy3TmGa8

Alexandria ALEX

Alex-ID: agm003586367 · Space group: R3m (#160)

Basic Information

Formula
Dy3TmGa8
Alex-ID
agm003586367
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
235.05
ų
Cell a
5.4728
Å
Cell b
5.4728
Å
Cell c
9.5965
Å
α angle
73.43
°
β angle
73.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmGa8
Dy
3.00 · 25.0%
Tm
1.00 · 8.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-49.0756
eV
Raw total energy
-49.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9114
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

TmGa2 DyGa2

Computed at

2022-04-03 11:45:13.686531

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: agm003586367).

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 agm003586367
data_agm003586367
_cell_length_a     5.47284
_cell_length_b     5.47284
_cell_length_c     9.59653
_cell_angle_alpha  73.43236
_cell_angle_beta   73.43236
_cell_angle_gamma  60.00000
_cell_volume       235.04587
_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
  Dy1 Dy 0.37552 0.37552 0.87344 1.00000
  Dy2 Dy 0.99921 0.99921 0.00238 1.00000
  Dy3 Dy 0.49960 0.49960 0.50119 1.00000
  Tm1 Tm 0.87572 0.87572 0.37284 1.00000
  Ga1 Ga 0.93714 0.43725 0.18836 1.00000
  Ga2 Ga 0.43794 0.93768 0.68669 1.00000
  Ga3 Ga 0.43725 0.43725 0.18836 1.00000
  Ga4 Ga 0.93768 0.93768 0.68669 1.00000
  Ga5 Ga 0.18761 0.18761 0.43717 1.00000
  Ga6 Ga 0.68739 0.68739 0.93782 1.00000
  Ga7 Ga 0.43725 0.93714 0.18836 1.00000
  Ga8 Ga 0.93768 0.43794 0.68669 1.00000
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