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Tm8GaPd2

Alexandria ALEX

Alex-ID: agm006020596 · Space group: Cm (#8)

Basic Information

Formula
Tm8GaPd2
Alex-ID
agm006020596
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
291.81
ų
Cell a
5.4323
Å
Cell b
7.8922
Å
Cell c
7.8922
Å
α angle
115.28
°
β angle
99.26
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8GaPd2
Tm
8.00 · 72.7%
Pd
2.00 · 18.2%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.3346
eV/atom
Corrected total energy
-52.8676
eV
Raw total energy
-52.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.6843
Total magnetisation
0.0344
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Tm2Pd Tm3Ga2 Tm

Computed at

2023-10-18 19:14:29.076539

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: agm006020596).

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 agm006020596
data_agm006020596
_cell_length_a     5.43228
_cell_length_b     7.89222
_cell_length_c     7.89222
_cell_angle_alpha  115.27546
_cell_angle_beta   99.26271
_cell_angle_gamma  99.26271
_cell_volume       291.80699
_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 0.58220 0.33596 0.08840 1.00000
  Tm2 Tm 0.58220 0.08840 0.33596 1.00000
  Tm3 Tm 0.18550 0.38733 0.38733 1.00000
  Tm4 Tm 0.99489 0.22632 0.77182 1.00000
  Tm5 Tm 0.99489 0.77182 0.22632 1.00000
  Tm6 Tm 0.80782 0.62556 0.62556 1.00000
  Tm7 Tm 0.39333 0.91652 0.66775 1.00000
  Tm8 Tm 0.39333 0.66775 0.91652 1.00000
  Pd1 Pd 0.49882 0.70241 0.30773 1.00000
  Pd2 Pd 0.49882 0.30773 0.70241 1.00000
  Ga1 Ga 0.06785 0.00413 0.00413 1.00000
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