Navigation

HEAS Data Platform · Materials Science Database

TmSc3Ru4

Alexandria ALEX

Alex-ID: agm048628129 · Space group: P4/mmm (#123)

Basic Information

Formula
TmSc3Ru4
Alex-ID
agm048628129
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.89
ų
Cell a
3.2458
Å
Cell b
3.2458
Å
Cell c
12.9929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc3Ru4
Tm
1.00 · 12.5%
Sc
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.5044
eV/atom
Corrected total energy
-64.6046
eV
Raw total energy
-64.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.0736
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

TmSc4Ru5 Tm4Ru3 TmRu2

Computed at

2025-03-07 08:55:56

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: agm048628129).

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 agm048628129
data_agm048628129
_cell_length_a     3.24583
_cell_length_b     3.24583
_cell_length_c     12.99286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.88502
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.25506 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.74494 1.00000
  Ru1 Ru 0.00000 0.00000 0.86645 1.00000
  Ru2 Ru 0.00000 0.00000 0.13355 1.00000
  Ru3 Ru 0.00000 0.00000 0.37792 1.00000
  Ru4 Ru 0.00000 0.00000 0.62208 1.00000
Get direct link