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HEAS Data Platform · Materials Science Database

Tm4ScCo

Alexandria ALEX

Alex-ID: agm003755344 · Space group: C2/c (#15)

Basic Information

Formula
Tm4ScCo
Alex-ID
agm003755344
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.26
ų
Cell a
5.8604
Å
Cell b
9.0857
Å
Cell c
7.6251
Å
α angle
117.24
°
β angle
99.80
°
γ angle
111.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ScCo
Tm
8.00 · 66.7%
Sc
2.00 · 16.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.0276
eV/atom
Corrected total energy
-63.0144
eV
Raw total energy
-63.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
16.6195
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Tm3Co Sc3Co Tm

Computed at

2022-04-19 00:05:46.848690

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: agm003755344).

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 agm003755344
data_agm003755344
_cell_length_a     5.86045
_cell_length_b     9.08575
_cell_length_c     7.62515
_cell_angle_alpha  117.23884
_cell_angle_beta   99.80065
_cell_angle_gamma  111.05737
_cell_volume       308.26227
_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 0.05428 0.18258 0.81341 1.00000
  Tm2 Tm 0.77788 0.72886 0.66863 1.00000
  Tm3 Tm 0.25913 0.63083 0.81341 1.00000
  Tm4 Tm 0.39075 0.93977 0.66863 1.00000
  Tm5 Tm 0.60925 0.06023 0.33137 1.00000
  Tm6 Tm 0.74087 0.36917 0.18659 1.00000
  Tm7 Tm 0.22212 0.27114 0.33137 1.00000
  Tm8 Tm 0.94572 0.81742 0.18659 1.00000
  Sc1 Sc 0.36219 0.61219 0.22439 1.00000
  Sc2 Sc 0.63781 0.38781 0.77561 1.00000
  Co1 Co 0.24841 0.99841 0.99681 1.00000
  Co2 Co 0.75159 0.00159 0.00319 1.00000
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