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TmSc2Sb3

Alexandria ALEX

Alex-ID: agm034357791 · Space group: C2/m (#12)

Basic Information

Formula
TmSc2Sb3
Alex-ID
agm034357791
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.56
ų
Cell a
9.4372
Å
Cell b
9.4372
Å
Cell c
8.4492
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc2Sb3
Tm
2.00 · 16.7%
Sc
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.9766
eV/atom
Corrected total energy
-70.7228
eV
Raw total energy
-70.7228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
1.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

ScSb TmSb

Computed at

2025-03-07 08:49:33

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: agm034357791).

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 agm034357791
data_agm034357791
_cell_length_a     9.43718
_cell_length_b     9.43718
_cell_length_c     8.44920
_cell_angle_alpha  77.06202
_cell_angle_beta   102.93798
_cell_angle_gamma  154.12967
_cell_volume       319.55665
_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 0.16588 0.83412 0.83233 1.00000
  Tm2 Tm 0.83412 0.16588 0.16767 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.16817 0.83183 0.33420 1.00000
  Sc3 Sc 0.83183 0.16817 0.66580 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66579 0.33421 0.57475 1.00000
  Sb2 Sb 0.33591 0.66409 0.91027 1.00000
  Sb3 Sb 0.33421 0.66579 0.42525 1.00000
  Sb4 Sb 0.00347 0.99653 0.25203 1.00000
  Sb5 Sb 0.99653 0.00347 0.74797 1.00000
  Sb6 Sb 0.66409 0.33591 0.08973 1.00000
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