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TmPdAu

Alexandria ALEX

Alex-ID: agm005606952 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TmPdAu
Alex-ID
agm005606952
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.67
ų
Cell a
4.8770
Å
Cell b
4.8770
Å
Cell c
5.6786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPdAu
Tm
2.00 · 33.3%
Pd
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.8404
eV/atom
Corrected total energy
-30.9260
eV
Raw total energy
-30.9259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
2.7282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Tm3Pd5 TmAu2 Tm2Pd5Au

Computed at

2023-06-18 05:30:39.226179

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: agm005606952).

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 agm005606952
data_agm005606952
_cell_length_a     4.87697
_cell_length_b     4.87697
_cell_length_c     5.67860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.40083
_cell_volume       117.66935
_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 0.66441 0.33559 0.75000 1.00000
  Tm2 Tm 0.33559 0.66441 0.25000 1.00000
  Pd1 Pd 0.67153 0.32847 0.25000 1.00000
  Pd2 Pd 0.32847 0.67153 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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