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Hf3(GaHg)2

Alexandria ALEX

Alex-ID: agm010063758 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf3(GaHg)2
Alex-ID
agm010063758
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.97
ų
Cell a
14.8675
Å
Cell b
14.8675
Å
Cell c
3.0593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
167.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(GaHg)2
Hf
3.00 · 42.9%
Ga
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.1695
eV/atom
Corrected total energy
-37.8275
eV
Raw total energy
-37.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.9586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

Hf5Ga3 HfGa Hg

Computed at

2024-03-04 18:01:51.532602

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: agm010063758).

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 agm010063758
data_agm010063758
_cell_length_a     14.86755
_cell_length_b     14.86755
_cell_length_c     3.05933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.96760
_cell_volume       140.97365
_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
  Hf1 Hf 0.63029 0.36971 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.36971 0.63029 0.00000 1.00000
  Ga1 Ga 0.93377 0.06623 0.50000 1.00000
  Ga2 Ga 0.06623 0.93377 0.50000 1.00000
  Hg1 Hg 0.79412 0.20588 0.50000 1.00000
  Hg2 Hg 0.20588 0.79412 0.50000 1.00000
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