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Tm4Sc3

Alexandria ALEX

Alex-ID: agm012114646 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Sc3
Alex-ID
agm012114646
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.72
ų
Cell a
18.6924
Å
Cell b
18.6924
Å
Cell c
18.6924
Å
α angle
10.68
°
β angle
10.68
°
γ angle
10.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Sc3
Tm
4.00 · 57.1%
Sc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0349
eV/atom
Corrected total energy
-36.6363
eV
Raw total energy
-36.6363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
14.2187
Total magnetisation
0.3682
μB

Additional Information

Prototype ID

A3B4_11_spg164

Decomposition

Sc Tm

Computed at

2025-06-21 13:24:31

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: agm012114646).

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 agm012114646
data_agm012114646
_cell_length_a     18.69237
_cell_length_b     18.69237
_cell_length_c     18.69237
_cell_angle_alpha  10.67702
_cell_angle_beta   10.67702
_cell_angle_gamma  10.67702
_cell_volume       194.71570
_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 0.19169 0.19169 0.19169 1.00000
  Tm2 Tm 0.71447 0.71447 0.71447 1.00000
  Tm3 Tm 0.28553 0.28553 0.28553 1.00000
  Tm4 Tm 0.80831 0.80831 0.80831 1.00000
  Sc1 Sc 0.09475 0.09475 0.09475 1.00000
  Sc2 Sc 0.90525 0.90525 0.90525 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
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