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HEAS Data Platform · Materials Science Database

Tm3ScCo4B

Alexandria ALEX

Alex-ID: agm085773887 · Space group: P1 (#1)

Basic Information

Formula
Tm3ScCo4B
Alex-ID
agm085773887
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.14
ų
Cell a
5.1808
Å
Cell b
5.3928
Å
Cell c
6.4941
Å
α angle
65.72
°
β angle
74.97
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScCo4B
Tm
3.00 · 33.3%
Sc
1.00 · 11.1%
Co
4.00 · 44.4%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2075
eV/atom
Formation energy
-0.1595
eV/atom
Corrected total energy
-56.3544
eV
Raw total energy
-56.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.3684
Total magnetisation
0.0072
μB

Additional Information

Prototype ID

ABC3D4_350_spg1

Decomposition

Sc3Co5B2 ScB2 Tm7Co3 TmCo

Computed at

2025-02-23 00:25:50

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: agm085773887).

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 agm085773887
data_agm085773887
_cell_length_a     5.18079
_cell_length_b     5.39275
_cell_length_c     6.49414
_cell_angle_alpha  65.72124
_cell_angle_beta   74.97264
_cell_angle_gamma  74.64537
_cell_volume       157.13527
_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 0.32315 0.70794 0.42293 1.00000
  Tm2 Tm 0.69982 0.05731 0.52730 1.00000
  Tm3 Tm 0.44429 0.38686 0.01106 1.00000
  Sc1 Sc 0.09728 0.03298 0.89345 1.00000
  Co1 Co 0.92184 0.61358 0.86181 1.00000
  Co2 Co 0.87599 0.64540 0.22707 1.00000
  Co3 Co 0.17963 0.23178 0.44125 1.00000
  Co4 Co 0.82562 0.48105 0.61359 1.00000
  B1 B 0.63237 0.84311 0.00154 1.00000
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