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Hf3Nb2Hg3

Alexandria ALEX

Alex-ID: agm009259409 · Space group: Immm (#71)

Basic Information

Formula
Hf3Nb2Hg3
Alex-ID
agm009259409
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.79
ų
Cell a
9.8886
Å
Cell b
9.8886
Å
Cell c
9.8886
Å
α angle
157.36
°
β angle
153.86
°
γ angle
34.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Nb2Hg3
Hf
3.00 · 37.5%
Nb
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.0569
eV/atom
Corrected total energy
-50.6270
eV
Raw total energy
-50.6270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
6.2532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Hf2Nb2Hg Hg Hf2Hg

Computed at

2024-03-07 05:32:48.783359

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: agm009259409).

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 agm009259409
data_agm009259409
_cell_length_a     9.88856
_cell_length_b     9.88856
_cell_length_c     9.88856
_cell_angle_alpha  157.35899
_cell_angle_beta   153.86413
_cell_angle_gamma  34.84638
_cell_volume       163.79038
_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 0.37270 0.37270 0.00000 1.00000
  Hf2 Hf 0.62730 0.62730 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.74997 0.24997 0.50000 1.00000
  Nb2 Nb 0.25003 0.75003 0.50000 1.00000
  Hg1 Hg 0.86852 0.86852 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.13148 0.13148 0.00000 1.00000
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