Navigation

HEAS Data Platform · Materials Science Database

Tm3AuS2

Alexandria ALEX

Alex-ID: agm005803992 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3AuS2
Alex-ID
agm005803992
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
276.91
ų
Cell a
4.2052
Å
Cell b
6.7490
Å
Cell c
10.2680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3AuS2
Tm
6.00 · 50.0%
Au
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2525
eV/atom
Formation energy
-1.5531
eV/atom
Corrected total energy
-68.5302
eV
Raw total energy
-65.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1236
eV
DOS at Fermi level
5.6746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

TmAu TmS

Computed at

2023-08-25 03:34:32.581692

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: agm005803992).

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 agm005803992
data_agm005803992
_cell_length_a     4.20521
_cell_length_b     6.74902
_cell_length_c     10.26805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.15218
_cell_volume       276.91485
_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 0.64445 0.28890 0.05603 1.00000
  Tm2 Tm 0.10174 0.20349 0.75000 1.00000
  Tm3 Tm 0.64445 0.28890 0.44397 1.00000
  Tm4 Tm 0.89826 0.79651 0.25000 1.00000
  Tm5 Tm 0.35555 0.71110 0.94397 1.00000
  Tm6 Tm 0.35555 0.71110 0.55603 1.00000
  Au1 Au 0.24453 0.48907 0.25000 1.00000
  Au2 Au 0.75547 0.51093 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.51491 0.02981 0.25000 1.00000
  S4 S 0.48509 0.97019 0.75000 1.00000
Get direct link