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SmCoTc

Alexandria ALEX

Alex-ID: agm005698155 · Space group: Imma (#74)

Basic Information

Formula
SmCoTc
Alex-ID
agm005698155
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.23
ų
Cell a
4.9631
Å
Cell b
5.3548
Å
Cell c
5.3548
Å
α angle
62.72
°
β angle
62.39
°
γ angle
62.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCoTc
Sm
2.00 · 33.3%
Co
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0577
eV/atom
Corrected total energy
-44.7725
eV
Raw total energy
-44.7725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.4396
Total magnetisation
2.4011
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

CoTc3 SmCo SmTc2

Computed at

2023-06-17 05:59:38.918203

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: agm005698155).

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 agm005698155
data_agm005698155
_cell_length_a     4.96308
_cell_length_b     5.35480
_cell_length_c     5.35480
_cell_angle_alpha  62.71573
_cell_angle_beta   62.39181
_cell_angle_gamma  62.39180
_cell_volume       106.23277
_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
  Sm1 Sm 0.87960 0.37040 0.37040 1.00000
  Sm2 Sm 0.12040 0.62960 0.62960 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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