Navigation

HEAS Data Platform · Materials Science Database

Tm(Sc2Au)4

Alexandria ALEX

Alex-ID: agm097911054 · Space group: Pm (#6)

Basic Information

Formula
Tm(Sc2Au)4
Alex-ID
agm097911054
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
297.46
ų
Cell a
4.7042
Å
Cell b
8.2433
Å
Cell c
8.2629
Å
α angle
68.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Sc2Au)4
Tm
1.00 · 7.7%
Sc
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.4974
eV/atom
Corrected total energy
-74.6989
eV
Raw total energy
-74.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

TmSc3Au2 Sc2Au Sc

Computed at

2025-06-18 11:41:28

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: agm097911054).

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 agm097911054
data_agm097911054
_cell_length_a     4.70417
_cell_length_b     8.24330
_cell_length_c     8.26289
_cell_angle_alpha  68.18084
_cell_angle_beta   90.00179
_cell_angle_gamma  89.99925
_cell_volume       297.46358
_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 0.76921 0.18402 0.88670 1.00000
  Sc1 Sc 0.26923 0.16404 0.24219 1.00000
  Sc2 Sc 0.26923 0.59503 0.16265 1.00000
  Sc3 Sc 0.26928 0.77565 0.51536 1.00000
  Sc4 Sc 0.26924 0.06794 0.67131 1.00000
  Sc5 Sc 0.76924 0.82148 0.24772 1.00000
  Sc6 Sc 0.76924 0.34787 0.42569 1.00000
  Sc7 Sc 0.26918 0.45954 0.85839 1.00000
  Sc8 Sc 0.76919 0.77567 0.85127 1.00000
  Au1 Au 0.26923 0.95780 0.03913 1.00000
  Au2 Au 0.76922 0.42910 0.06817 1.00000
  Au3 Au 0.26925 0.43589 0.53228 1.00000
  Au4 Au 0.76928 0.98598 0.49914 1.00000
Get direct link