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HfHgTe2

Alexandria ALEX

Alex-ID: agm003149282 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HfHgTe2
Alex-ID
agm003149282
Elements
3
Sites
16
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
432.05
ų
Cell a
7.4701
Å
Cell b
8.3009
Å
Cell c
6.9675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfHgTe2
Te
8.00 · 50.0%
Hf
4.00 · 25.0%
Hg
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3122
eV/atom
Formation energy
-0.3100
eV/atom
Corrected total energy
-71.3510
eV
Raw total energy
-71.3510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.2371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1475_spg36

Decomposition

Hg HfTe2

Computed at

2015-09-25 20:37:49

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: agm003149282).

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 agm003149282
data_agm003149282
_cell_length_a     7.47005
_cell_length_b     8.30095
_cell_length_c     6.96754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.04675
_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
  Te1 Te 0.14306 0.79932 0.17552 1.00000
  Te2 Te 0.85694 0.20068 0.67552 1.00000
  Te3 Te 0.35694 0.29932 0.67552 1.00000
  Te4 Te 0.64306 0.70068 0.17552 1.00000
  Te5 Te 0.85694 0.79932 0.67552 1.00000
  Te6 Te 0.14306 0.20068 0.17552 1.00000
  Te7 Te 0.64306 0.29932 0.17552 1.00000
  Te8 Te 0.35694 0.70068 0.67552 1.00000
  Hf1 Hf 0.84247 0.00000 0.02938 1.00000
  Hf2 Hf 0.15753 1.00000 0.52938 1.00000
  Hf3 Hf 0.65753 0.50000 0.52938 1.00000
  Hf4 Hf 0.34247 0.50000 0.02938 1.00000
  Hg1 Hg 0.98491 0.50000 0.86938 1.00000
  Hg2 Hg 0.01509 0.50000 0.36938 1.00000
  Hg3 Hg 0.51509 1.00000 0.36938 1.00000
  Hg4 Hg 0.48491 0.00000 0.86938 1.00000
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