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HEAS Data Platform · Materials Science Database

TmSc4Co

Alexandria ALEX

Alex-ID: agm003755345 · Space group: C2/c (#15)

Basic Information

Formula
TmSc4Co
Alex-ID
agm003755345
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
279.82
ų
Cell a
5.9763
Å
Cell b
5.5611
Å
Cell c
9.9585
Å
α angle
116.19
°
β angle
107.51
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc4Co
Tm
2.00 · 16.7%
Sc
8.00 · 66.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-73.9698
eV
Raw total energy
-73.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
19.4142
Total magnetisation
0.0271
μB

Additional Information

Prototype ID

ABC4_1803_spg15

Decomposition

Sc3Co Tm Sc

Computed at

2022-04-18 23:27:28.939183

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: agm003755345).

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 agm003755345
data_agm003755345
_cell_length_a     5.97631
_cell_length_b     5.56113
_cell_length_c     9.95855
_cell_angle_alpha  116.18557
_cell_angle_beta   107.50949
_cell_angle_gamma  89.99266
_cell_volume       279.82134
_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 0.83071 0.75014 0.00015 1.00000
  Tm2 Tm 0.16929 0.24986 0.99985 1.00000
  Sc1 Sc 0.53260 0.06731 0.78120 1.00000
  Sc2 Sc 0.75128 0.43247 0.21867 1.00000
  Sc3 Sc 0.46740 0.93269 0.21880 1.00000
  Sc4 Sc 0.24872 0.56753 0.78133 1.00000
  Sc5 Sc 0.93657 0.95283 0.62097 1.00000
  Sc6 Sc 0.31556 0.54694 0.37880 1.00000
  Sc7 Sc 0.06343 0.04717 0.37903 1.00000
  Sc8 Sc 0.68444 0.45306 0.62120 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
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