Navigation

HEAS Data Platform · Materials Science Database

Tm2Ga3Hg

Alexandria ALEX

Alex-ID: agm005667809 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Tm2Ga3Hg
Alex-ID
agm005667809
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
501.32
ų
Cell a
7.1157
Å
Cell b
9.0195
Å
Cell c
9.0195
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ga3Hg
Tm
8.00 · 33.3%
Ga
12.00 · 50.0%
Hg
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.5135
eV/atom
Corrected total energy
-85.8913
eV
Raw total energy
-85.8913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4983
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_285_spg194

Decomposition

TmGaHg TmGa2

Computed at

2023-08-18 00:42:34.515083

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: agm005667809).

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 agm005667809
data_agm005667809
_cell_length_a     7.11573
_cell_length_b     9.01949
_cell_length_c     9.01949
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.31896
_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 0.25000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.00000 0.00000 1.00000
  Tm3 Tm 0.25000 0.49528 0.99056 1.00000
  Tm4 Tm 0.25000 0.49528 0.50472 1.00000
  Tm5 Tm 0.25000 0.00944 0.50472 1.00000
  Tm6 Tm 0.75000 0.50472 0.00944 1.00000
  Tm7 Tm 0.75000 0.50472 0.49528 1.00000
  Tm8 Tm 0.75000 0.99056 0.49528 1.00000
  Ga1 Ga 0.97472 0.83697 0.67394 1.00000
  Ga2 Ga 0.97472 0.83697 0.16303 1.00000
  Ga3 Ga 0.97472 0.32606 0.16303 1.00000
  Ga4 Ga 0.02528 0.16303 0.32606 1.00000
  Ga5 Ga 0.02528 0.16303 0.83697 1.00000
  Ga6 Ga 0.02528 0.67394 0.83697 1.00000
  Ga7 Ga 0.47472 0.16303 0.32606 1.00000
  Ga8 Ga 0.47472 0.16303 0.83697 1.00000
  Ga9 Ga 0.47472 0.67394 0.83697 1.00000
  Ga10 Ga 0.52528 0.83697 0.67394 1.00000
  Ga11 Ga 0.52528 0.83697 0.16303 1.00000
  Ga12 Ga 0.52528 0.32606 0.16303 1.00000
  Hg1 Hg 0.03539 0.66667 0.33333 1.00000
  Hg2 Hg 0.96461 0.33333 0.66667 1.00000
  Hg3 Hg 0.53539 0.33333 0.66667 1.00000
  Hg4 Hg 0.46461 0.66667 0.33333 1.00000
Get direct link