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Tm3Ga8Pd3

Alexandria ALEX

Alex-ID: agm003376510 · Space group: Immm (#71)

Basic Information

Formula
Tm3Ga8Pd3
Alex-ID
agm003376510
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.13
ų
Cell a
4.2247
Å
Cell b
8.1157
Å
Cell c
8.1157
Å
α angle
74.25
°
β angle
74.91
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga8Pd3
Tm
3.00 · 21.4%
Ga
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.6886
eV/atom
Corrected total energy
-62.8673
eV
Raw total energy
-62.8673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Tm4(Ga8Pd3)3 TmGa2Pd Tm4Ga12Pd

Computed at

2022-02-08 23:46:56.065866

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: agm003376510).

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 agm003376510
data_agm003376510
_cell_length_a     4.22469
_cell_length_b     8.11565
_cell_length_c     8.11565
_cell_angle_alpha  74.24729
_cell_angle_beta   74.91329
_cell_angle_gamma  74.91329
_cell_volume       253.13309
_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
  Tm2 Tm 0.81713 0.18287 0.18287 1.00000
  Tm3 Tm 0.18287 0.81713 0.81713 1.00000
  Ga1 Ga 0.63017 0.08877 0.65089 1.00000
  Ga2 Ga 0.36983 0.91123 0.34911 1.00000
  Ga3 Ga 0.63017 0.65089 0.08877 1.00000
  Ga4 Ga 0.36983 0.34911 0.91123 1.00000
  Ga5 Ga 0.83523 0.79267 0.53686 1.00000
  Ga6 Ga 0.16477 0.20733 0.46314 1.00000
  Ga7 Ga 0.83523 0.53686 0.79267 1.00000
  Ga8 Ga 0.16477 0.46314 0.20733 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.79010 0.20990 1.00000
  Pd3 Pd 0.00000 0.20990 0.79010 1.00000
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