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TmSc3Co

Alexandria ALEX

Alex-ID: agm005909613 · Space group: C2/m (#12)

Basic Information

Formula
TmSc3Co
Alex-ID
agm005909613
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.62
ų
Cell a
3.5290
Å
Cell b
6.3858
Å
Cell c
10.4421
Å
α angle
93.79
°
β angle
90.00
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc3Co
Tm
2.00 · 20.0%
Sc
6.00 · 60.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.1158
eV/atom
Corrected total energy
-62.3383
eV
Raw total energy
-62.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
13.5105
Total magnetisation
-0.0103
μB

Additional Information

Prototype ID

ABC3_1417_spg12

Decomposition

Sc3Co Tm

Computed at

2023-07-05 16:33:03.099462

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: agm005909613).

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 agm005909613
data_agm005909613
_cell_length_a     3.52895
_cell_length_b     6.38584
_cell_length_c     10.44212
_cell_angle_alpha  93.78885
_cell_angle_beta   90.00000
_cell_angle_gamma  106.04013
_cell_volume       225.62016
_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 0.85423 0.70846 0.91523 1.00000
  Tm2 Tm 0.14577 0.29154 0.08477 1.00000
  Sc1 Sc 0.06041 0.12082 0.37387 1.00000
  Sc2 Sc 0.93959 0.87918 0.62613 1.00000
  Sc3 Sc 0.42231 0.84461 0.17656 1.00000
  Sc4 Sc 0.57769 0.15539 0.82344 1.00000
  Sc5 Sc 0.22576 0.45152 0.63740 1.00000
  Sc6 Sc 0.77424 0.54848 0.36260 1.00000
  Co1 Co 0.59082 0.18164 0.56190 1.00000
  Co2 Co 0.40918 0.81836 0.43810 1.00000
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