Navigation

HEAS Data Platform · Materials Science Database

Tm3(SbAu)4

Alexandria ALEX

Alex-ID: agm010000232 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(SbAu)4
Alex-ID
agm010000232
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.05
ų
Cell a
8.5555
Å
Cell b
8.5555
Å
Cell c
7.7146
Å
α angle
77.56
°
β angle
77.56
°
γ angle
28.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(SbAu)4
Tm
3.00 · 27.3%
Sb
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.5658
eV/atom
Corrected total energy
-49.2372
eV
Raw total energy
-49.2372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

TmAu3 Tm3Sb4Au3 Sb2Au

Computed at

2024-04-01 00:40:44

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: agm010000232).

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 agm010000232
data_agm010000232
_cell_length_a     8.55553
_cell_length_b     8.55553
_cell_length_c     7.71459
_cell_angle_alpha  77.55672
_cell_angle_beta   77.55672
_cell_angle_gamma  28.66088
_cell_volume       264.05483
_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 0.87835 0.87835 0.59850 1.00000
  Tm2 Tm 0.12165 0.12165 0.40150 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.80058 0.80058 0.15089 1.00000
  Sb2 Sb 0.19942 0.19942 0.84911 1.00000
  Sb3 Sb 0.52319 0.52319 0.69695 1.00000
  Sb4 Sb 0.47681 0.47681 0.30305 1.00000
  Au1 Au 0.63967 0.63967 0.10785 1.00000
  Au2 Au 0.30059 0.30059 0.40203 1.00000
  Au3 Au 0.36033 0.36033 0.89215 1.00000
  Au4 Au 0.69941 0.69941 0.59797 1.00000
Get direct link