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Tm6Ga2Pd

Alexandria ALEX

Alex-ID: agm005804022 · Space group: Immm (#71)

Basic Information

Formula
Tm6Ga2Pd
Alex-ID
agm005804022
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
448.17
ų
Cell a
8.3535
Å
Cell b
8.3535
Å
Cell c
8.3535
Å
α angle
107.20
°
β angle
111.06
°
γ angle
110.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ga2Pd
Tm
12.00 · 66.7%
Ga
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.4742
eV/atom
Corrected total energy
-84.6965
eV
Raw total energy
-84.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
15.1860
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm2Pd Tm3Ga2 Tm

Computed at

2023-07-07 04:52:22.670968

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: agm005804022).

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 agm005804022
data_agm005804022
_cell_length_a     8.35349
_cell_length_b     8.35349
_cell_length_c     8.35349
_cell_angle_alpha  107.20183
_cell_angle_beta   111.05737
_cell_angle_gamma  110.17929
_cell_volume       448.17379
_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 0.56135 0.73724 0.82411 1.00000
  Tm2 Tm 0.43865 0.26276 0.17589 1.00000
  Tm3 Tm 0.08687 0.26276 0.82411 1.00000
  Tm4 Tm 0.91313 0.73724 0.17589 1.00000
  Tm5 Tm 0.80763 0.74337 0.55099 1.00000
  Tm6 Tm 0.19237 0.25664 0.44901 1.00000
  Tm7 Tm 0.19237 0.74336 0.93573 1.00000
  Tm8 Tm 0.80763 0.25663 0.06426 1.00000
  Tm9 Tm 0.70866 0.38168 0.67302 1.00000
  Tm10 Tm 0.29133 0.61832 0.32698 1.00000
  Tm11 Tm 0.29133 0.96435 0.67302 1.00000
  Tm12 Tm 0.70866 0.03565 0.32698 1.00000
  Ga1 Ga 0.50000 0.37524 0.87524 1.00000
  Ga2 Ga 0.50000 0.62476 0.12476 1.00000
  Ga3 Ga 0.64416 0.00000 0.64416 1.00000
  Ga4 Ga 0.35584 1.00000 0.35584 1.00000
  Pd1 Pd 0.00001 0.50000 0.50001 1.00000
  Pd2 Pd 0.99999 0.99999 1.00000 1.00000
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