Navigation

HEAS Data Platform · Materials Science Database

Tm2ScAu3

Alexandria ALEX

Alex-ID: agm030844560 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm2ScAu3
Alex-ID
agm030844560
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
517.26
ų
Cell a
15.1935
Å
Cell b
15.1935
Å
Cell c
4.9048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ScAu3
Tm
8.00 · 33.3%
Sc
4.00 · 16.7%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.8525
eV/atom
Corrected total energy
-120.8862
eV
Raw total energy
-120.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

ScAu TmAu

Computed at

2025-04-15 09:37:28

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: agm030844560).

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 agm030844560
data_agm030844560
_cell_length_a     15.19347
_cell_length_b     15.19347
_cell_length_c     4.90475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.81548
_cell_volume       517.26334
_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 0.87433 0.12567 0.25000 1.00000
  Tm2 Tm 0.29155 0.70845 0.75000 1.00000
  Tm3 Tm 0.70845 0.29155 0.25000 1.00000
  Tm4 Tm 0.12567 0.87433 0.75000 1.00000
  Tm5 Tm 0.62418 0.37582 0.75000 1.00000
  Tm6 Tm 0.54160 0.45840 0.25000 1.00000
  Tm7 Tm 0.45840 0.54160 0.75000 1.00000
  Tm8 Tm 0.37582 0.62418 0.25000 1.00000
  Sc1 Sc 0.79146 0.20854 0.75000 1.00000
  Sc2 Sc 0.20854 0.79146 0.25000 1.00000
  Sc3 Sc 0.04146 0.95854 0.25000 1.00000
  Sc4 Sc 0.95854 0.04146 0.75000 1.00000
  Au1 Au 0.54279 0.96179 0.25000 1.00000
  Au2 Au 0.03821 0.45721 0.25000 1.00000
  Au3 Au 0.45721 0.03821 0.75000 1.00000
  Au4 Au 0.96179 0.54279 0.75000 1.00000
  Au5 Au 0.36869 0.11860 0.25000 1.00000
  Au6 Au 0.88140 0.63131 0.25000 1.00000
  Au7 Au 0.80424 0.72416 0.75000 1.00000
  Au8 Au 0.27584 0.19576 0.75000 1.00000
  Au9 Au 0.19576 0.27584 0.25000 1.00000
  Au10 Au 0.72416 0.80424 0.25000 1.00000
  Au11 Au 0.63131 0.88140 0.75000 1.00000
  Au12 Au 0.11860 0.36869 0.75000 1.00000
Get direct link