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Tm3(GaPd)4

Alexandria ALEX

Alex-ID: agm005707282 · Space group: Immm (#71)

Basic Information

Formula
Tm3(GaPd)4
Alex-ID
agm005707282
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.76
ų
Cell a
4.1220
Å
Cell b
7.1697
Å
Cell c
8.1558
Å
α angle
116.07
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(GaPd)4
Tm
3.00 · 27.3%
Ga
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.8320
eV/atom
Corrected total energy
-55.4552
eV
Raw total energy
-55.4552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Tm4Ga6Pd7 TmGa2Pd TmGaPd

Computed at

2023-06-29 19:44:14.142037

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: agm005707282).

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 agm005707282
data_agm005707282
_cell_length_a     4.12203
_cell_length_b     7.16974
_cell_length_c     8.15583
_cell_angle_alpha  116.07500
_cell_angle_beta   104.63762
_cell_angle_gamma  90.00000
_cell_volume       207.75881
_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 0.12494 0.12494 0.24988 1.00000
  Tm2 Tm 0.87506 0.87506 0.75012 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.32571 0.12446 0.65141 1.00000
  Ga2 Ga 0.67429 0.47305 0.34859 1.00000
  Ga3 Ga 0.67429 0.87554 0.34859 1.00000
  Ga4 Ga 0.32571 0.52695 0.65141 1.00000
  Pd1 Pd 0.21278 0.71278 0.42557 1.00000
  Pd2 Pd 0.78722 0.28722 0.57443 1.00000
  Pd3 Pd 0.50000 0.80230 1.00000 1.00000
  Pd4 Pd 0.50000 0.19770 0.00000 1.00000
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