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Tm2(ThSb)3

Alexandria ALEX

Alex-ID: agm010086963 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tm2(ThSb)3
Alex-ID
agm010086963
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
458.16
ų
Cell a
9.1779
Å
Cell b
9.1779
Å
Cell c
6.2807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(ThSb)3
Tm
4.00 · 25.0%
Th
6.00 · 37.5%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.7257
eV/atom
Corrected total energy
-98.7662
eV
Raw total energy
-98.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
14.9120
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Th2Sb Tm5Sb3 TmSb

Computed at

2024-05-10 14:01:03.278451

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: agm010086963).

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 agm010086963
data_agm010086963
_cell_length_a     9.17786
_cell_length_b     9.17786
_cell_length_c     6.28069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       458.16376
_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 0.00000 1.00000
  Tm2 Tm 0.66667 0.33333 0.50000 1.00000
  Tm3 Tm 0.66667 0.33333 0.00000 1.00000
  Tm4 Tm 0.33333 0.66667 0.50000 1.00000
  Th1 Th 0.00000 0.24659 0.75000 1.00000
  Th2 Th 0.24659 0.00000 0.75000 1.00000
  Th3 Th 0.75341 0.75341 0.75000 1.00000
  Th4 Th 0.00000 0.75341 0.25000 1.00000
  Th5 Th 0.75341 0.00000 0.25000 1.00000
  Th6 Th 0.24659 0.24659 0.25000 1.00000
  Sb1 Sb 0.00000 0.60226 0.75000 1.00000
  Sb2 Sb 0.60226 0.00000 0.75000 1.00000
  Sb3 Sb 0.39774 0.39774 0.75000 1.00000
  Sb4 Sb 0.00000 0.39774 0.25000 1.00000
  Sb5 Sb 0.39774 0.00000 0.25000 1.00000
  Sb6 Sb 0.60226 0.60226 0.25000 1.00000
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