Navigation

HEAS Data Platform · Materials Science Database

Tm3Au

Alexandria ALEX

Alex-ID: agm002322706 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Au
Alex-ID
agm002322706
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
214.29
ų
Cell a
3.6290
Å
Cell b
6.4898
Å
Cell c
9.4763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Au
Tm
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.4460
eV/atom
Corrected total energy
-36.9520
eV
Raw total energy
-36.9519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
13.1144
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_25_spg63

Decomposition

Tm2Au Tm

Computed at

2018-09-29 11:11:09

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: agm002322706).

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 agm002322706
data_agm002322706
_cell_length_a     3.62904
_cell_length_b     6.48979
_cell_length_c     9.47635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.22599
_cell_volume       214.29423
_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 0.44347 0.88672 0.75000 1.00000
  Tm2 Tm 0.55654 0.11328 0.25000 1.00000
  Tm3 Tm 0.13351 0.26709 0.94386 1.00000
  Tm4 Tm 0.86651 0.73291 0.05613 1.00000
  Tm5 Tm 0.86651 0.73291 0.44387 1.00000
  Tm6 Tm 0.13351 0.26709 0.55614 1.00000
  Au1 Au 0.74934 0.49839 0.75000 1.00000
  Au2 Au 0.25067 0.50161 0.25000 1.00000
Get direct link