Navigation

HEAS Data Platform · Materials Science Database

TmSb3

Alexandria ALEX

Alex-ID: agm005489530 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TmSb3
Alex-ID
agm005489530
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
214.30
ų
Cell a
6.5830
Å
Cell b
6.5830
Å
Cell c
5.7101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSb3
Tm
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-36.3934
eV
Raw total energy
-36.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

TmSb Sb

Computed at

2023-03-19 03:44:04.713024

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: agm005489530).

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 agm005489530
data_agm005489530
_cell_length_a     6.58304
_cell_length_b     6.58304
_cell_length_c     5.71009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.30213
_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 0.33333 0.66667 0.75000 1.00000
  Tm2 Tm 0.66667 0.33333 0.25000 1.00000
  Sb1 Sb 0.17537 0.35074 0.25000 1.00000
  Sb2 Sb 0.64926 0.82463 0.25000 1.00000
  Sb3 Sb 0.17537 0.82463 0.25000 1.00000
  Sb4 Sb 0.82463 0.64926 0.75000 1.00000
  Sb5 Sb 0.35074 0.17537 0.75000 1.00000
  Sb6 Sb 0.82463 0.17537 0.75000 1.00000
Get direct link