Navigation

HEAS Data Platform · Materials Science Database

TmHgAu

Alexandria ALEX

Alex-ID: agm005643261 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TmHgAu
Alex-ID
agm005643261
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
141.79
ų
Cell a
5.2395
Å
Cell b
5.2395
Å
Cell c
5.9641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHgAu
Tm
2.00 · 33.3%
Hg
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-0.5111
eV/atom
Corrected total energy
-19.2863
eV
Raw total energy
-19.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.6483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_132_spg40

Decomposition

TmHgAu

Computed at

2023-06-18 13:18:22.624000

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: agm005643261).

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 agm005643261
data_agm005643261
_cell_length_a     5.23948
_cell_length_b     5.23948
_cell_length_c     5.96406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.79132
_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 0.66667 0.33333 0.84309 1.00000
  Tm2 Tm 0.33333 0.66667 0.34309 1.00000
  Hg1 Hg 0.00000 0.00000 0.84284 1.00000
  Hg2 Hg 0.00000 0.00000 0.34284 1.00000
  Au1 Au 0.66667 0.33333 0.34307 1.00000
  Au2 Au 0.33333 0.66667 0.84307 1.00000
Get direct link