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Tm3Pd2Au

Alexandria ALEX

Alex-ID: agm005719476 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm3Pd2Au
Alex-ID
agm005719476
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
255.61
ų
Cell a
4.9373
Å
Cell b
4.9373
Å
Cell c
12.1080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Pd2Au
Tm
6.00 · 50.0%
Pd
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.9176
eV/atom
Corrected total energy
-65.1662
eV
Raw total energy
-65.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Tm2PdAu TmPd

Computed at

2023-08-24 03:26:38.925554

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: agm005719476).

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 agm005719476
data_agm005719476
_cell_length_a     4.93729
_cell_length_b     4.93729
_cell_length_c     12.10799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.61167
_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 0.33333 0.66667 0.41548 1.00000
  Tm2 Tm 0.66667 0.33333 0.08074 1.00000
  Tm3 Tm 0.00000 0.00000 0.75439 1.00000
  Tm4 Tm 0.00000 0.00000 0.24561 1.00000
  Tm5 Tm 0.33333 0.66667 0.91926 1.00000
  Tm6 Tm 0.66667 0.33333 0.58452 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.16211 1.00000
  Pd3 Pd 0.66667 0.33333 0.83789 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33333 0.66667 0.66505 1.00000
  Au2 Au 0.66667 0.33333 0.33495 1.00000
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