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SmTm2Tc

Alexandria ALEX

Alex-ID: agm014612342 · Space group: Cmcm (#63)

Basic Information

Formula
SmTm2Tc
Alex-ID
agm014612342
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.27
ų
Cell a
6.3104
Å
Cell b
6.3104
Å
Cell c
9.0811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm2Tc
Sm
2.00 · 25.0%
Tm
4.00 · 50.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-48.9010
eV
Raw total energy
-48.9010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.4978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Tm3Tc TmTc2 Sm

Computed at

2024-11-13 20:34:06.769065

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: agm014612342).

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 agm014612342
data_agm014612342
_cell_length_a     6.31041
_cell_length_b     6.31041
_cell_length_c     9.08113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.05629
_cell_volume       212.26867
_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 0.06980 0.93020 0.25000 1.00000
  Sm2 Sm 0.93020 0.06980 0.75000 1.00000
  Tm1 Tm 0.35234 0.64766 0.43320 1.00000
  Tm2 Tm 0.64766 0.35234 0.56680 1.00000
  Tm3 Tm 0.64766 0.35234 0.93320 1.00000
  Tm4 Tm 0.35234 0.64766 0.06680 1.00000
  Tc1 Tc 0.73992 0.26008 0.25000 1.00000
  Tc2 Tc 0.26008 0.73992 0.75000 1.00000
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