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TmSc2Au3

Alexandria ALEX

Alex-ID: agm041193545 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TmSc2Au3
Alex-ID
agm041193545
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
495.55
ų
Cell a
7.7284
Å
Cell b
7.7284
Å
Cell c
8.4661
Å
α angle
89.86
°
β angle
90.14
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc2Au3
Tm
4.00 · 16.7%
Sc
8.00 · 33.3%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.8272
eV/atom
Corrected total energy
-127.7196
eV
Raw total energy
-127.7196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.6919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4629_spg15

Decomposition

ScAu TmAu

Computed at

2025-04-15 09:13:14

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: agm041193545).

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 agm041193545
data_agm041193545
_cell_length_a     7.72843
_cell_length_b     7.72843
_cell_length_c     8.46607
_cell_angle_alpha  89.85624
_cell_angle_beta   90.14376
_cell_angle_gamma  101.47672
_cell_volume       495.55367
_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 0.71043 0.54018 0.41554 1.00000
  Tm2 Tm 0.28957 0.45982 0.58446 1.00000
  Tm3 Tm 0.45982 0.28957 0.91554 1.00000
  Tm4 Tm 0.54018 0.71043 0.08446 1.00000
  Sc1 Sc 0.62563 0.12522 0.24748 1.00000
  Sc2 Sc 0.20770 0.03909 0.41906 1.00000
  Sc3 Sc 0.79230 0.96091 0.58094 1.00000
  Sc4 Sc 0.37437 0.87478 0.75252 1.00000
  Sc5 Sc 0.87478 0.37437 0.74748 1.00000
  Sc6 Sc 0.96091 0.79230 0.91906 1.00000
  Sc7 Sc 0.03909 0.20770 0.08094 1.00000
  Sc8 Sc 0.12522 0.62563 0.25252 1.00000
  Au1 Au 0.95849 0.28293 0.41009 1.00000
  Au2 Au 0.45731 0.80399 0.42082 1.00000
  Au3 Au 0.04151 0.71707 0.58991 1.00000
  Au4 Au 0.54269 0.19601 0.57918 1.00000
  Au5 Au 0.11674 0.11674 0.75000 1.00000
  Au6 Au 0.63643 0.63643 0.75000 1.00000
  Au7 Au 0.71707 0.04151 0.91009 1.00000
  Au8 Au 0.19601 0.54269 0.92082 1.00000
  Au9 Au 0.28293 0.95849 0.08991 1.00000
  Au10 Au 0.80399 0.45731 0.07918 1.00000
  Au11 Au 0.88326 0.88326 0.25000 1.00000
  Au12 Au 0.36357 0.36357 0.25000 1.00000
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