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TmThAu6

Alexandria ALEX

Alex-ID: agm005828086 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmThAu6
Alex-ID
agm005828086
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.33
ų
Cell a
4.9179
Å
Cell b
4.9124
Å
Cell c
8.5380
Å
α angle
90.10
°
β angle
73.26
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThAu6
Tm
1.00 · 12.5%
Th
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.6422
eV/atom
Corrected total energy
-36.6957
eV
Raw total energy
-36.6957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_40_spg166

Decomposition

TmAu3 Th14Au51 TmAu2

Computed at

2023-07-25 06:56:02.820076

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: agm005828086).

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 agm005828086
data_agm005828086
_cell_length_a     4.91786
_cell_length_b     4.91240
_cell_length_c     8.53795
_cell_angle_alpha  90.09953
_cell_angle_beta   73.26178
_cell_angle_gamma  59.96345
_cell_volume       168.32959
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.24016 0.88039 0.63929 1.00000
  Au2 Au 0.50165 0.25041 0.74630 1.00000
  Au3 Au 0.25773 0.37085 0.11368 1.00000
  Au4 Au 0.49835 0.74959 0.25370 1.00000
  Au5 Au 0.75984 0.11961 0.36071 1.00000
  Au6 Au 0.74227 0.62915 0.88632 1.00000
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