Navigation

HEAS Data Platform · Materials Science Database

TmScAu

Alexandria ALEX

Alex-ID: agm005677453 · Space group: P-62m (#189)

Basic Information

Formula
TmScAu
Alex-ID
agm005677453
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
422.61
ų
Cell a
7.1785
Å
Cell b
8.6012
Å
Cell c
8.6013
Å
α angle
66.73
°
β angle
65.34
°
γ angle
65.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScAu
Tm
6.00 · 33.3%
Sc
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.6478
eV/atom
Corrected total energy
-96.1420
eV
Raw total energy
-96.1420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

TmSc3Au2 Tm2Au

Computed at

2023-06-18 10:24:46.112404

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: agm005677453).

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 agm005677453
data_agm005677453
_cell_length_a     7.17853
_cell_length_b     8.60125
_cell_length_c     8.60125
_cell_angle_alpha  66.73041
_cell_angle_beta   65.33604
_cell_angle_gamma  65.33605
_cell_volume       422.61457
_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 0.16384 0.04489 0.54489 1.00000
  Tm2 Tm 0.75362 0.95511 0.45511 1.00000
  Tm3 Tm 0.34279 0.74997 0.24996 1.00000
  Tm4 Tm 0.34272 0.25004 0.75003 1.00000
  Tm5 Tm 0.75355 0.45518 0.95518 1.00000
  Tm6 Tm 0.16390 0.54482 0.04482 1.00000
  Sc1 Sc 0.00817 0.00000 1.00000 1.00000
  Sc2 Sc 0.00817 0.50000 0.50000 1.00000
  Sc3 Sc 0.75329 0.37246 0.37262 1.00000
  Sc4 Sc 0.49837 0.62754 0.62738 1.00000
  Sc5 Sc 0.49837 0.12738 0.12754 1.00000
  Sc6 Sc 0.75329 0.87262 0.87246 1.00000
  Au1 Au 0.75331 0.25007 0.75007 1.00000
  Au2 Au 0.75346 0.74993 0.24993 1.00000
  Au3 Au 0.08647 0.16673 0.16670 1.00000
  Au4 Au 0.41990 0.83326 0.83330 1.00000
  Au5 Au 0.41990 0.33330 0.33327 1.00000
  Au6 Au 0.08647 0.66670 0.66674 1.00000
Get direct link