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Tm2HgSe4

Alexandria ALEX

Alex-ID: agm039907124 · Space group: Fd-3m (#227)

Basic Information

Formula
Tm2HgSe4
Alex-ID
agm039907124
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
403.70
ų
Cell a
8.2958
Å
Cell b
8.2958
Å
Cell c
8.2958
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HgSe4
Tm
4.00 · 28.6%
Hg
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.3725
eV/atom
Corrected total energy
-65.7474
eV
Raw total energy
-65.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

HgSe Tm2Se3

Computed at

2025-01-16 03:55:13

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: agm039907124).

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 agm039907124
data_agm039907124
_cell_length_a     8.29578
_cell_length_b     8.29578
_cell_length_c     8.29578
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       403.69862
_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 0.62500 0.12500 0.62500 1.00000
  Tm2 Tm 0.12500 0.62500 0.62500 1.00000
  Tm3 Tm 0.62500 0.62500 0.12500 1.00000
  Tm4 Tm 0.62500 0.62500 0.62500 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  Se1 Se 0.38369 0.84893 0.38369 1.00000
  Se2 Se 0.86631 0.40107 0.86631 1.00000
  Se3 Se 0.86631 0.86631 0.40107 1.00000
  Se4 Se 0.38369 0.38369 0.38369 1.00000
  Se5 Se 0.84893 0.38369 0.38369 1.00000
  Se6 Se 0.86631 0.86631 0.86631 1.00000
  Se7 Se 0.38369 0.38369 0.84893 1.00000
  Se8 Se 0.40107 0.86631 0.86631 1.00000
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