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Hf3NbGa4

Alexandria ALEX

Alex-ID: agm003550488 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Hf3NbGa4
Alex-ID
agm003550488
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
288.87
ų
Cell a
5.6461
Å
Cell b
5.6405
Å
Cell c
9.0707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3NbGa4
Hf
6.00 · 37.5%
Nb
2.00 · 12.5%
Ga
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-110.0136
eV
Raw total energy
-110.0136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.8740
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_359_spg31

Decomposition

Hf2Nb3Ga4 Hf2Ga3 HfGa

Computed at

2022-03-22 12:21:30.399407

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: agm003550488).

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 agm003550488
data_agm003550488
_cell_length_a     5.64611
_cell_length_b     5.64045
_cell_length_c     9.07071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.87139
_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 0.72793 0.04264 0.00000 1.00000
  Hf2 Hf 0.93696 0.73875 0.24975 1.00000
  Hf3 Hf 0.43696 0.26125 0.25025 1.00000
  Hf4 Hf 0.22793 0.95736 0.50000 1.00000
  Hf5 Hf 0.43696 0.26125 0.74975 1.00000
  Hf6 Hf 0.93696 0.73875 0.75025 1.00000
  Nb1 Nb 0.15777 0.47203 0.00000 1.00000
  Nb2 Nb 0.65777 0.52797 0.50000 1.00000
  Ga1 Ga 0.21526 0.97957 0.00000 1.00000
  Ga2 Ga 0.66370 0.53062 0.00000 1.00000
  Ga3 Ga 0.93834 0.24206 0.27309 1.00000
  Ga4 Ga 0.43834 0.75794 0.22691 1.00000
  Ga5 Ga 0.16370 0.46938 0.50000 1.00000
  Ga6 Ga 0.71526 0.02043 0.50000 1.00000
  Ga7 Ga 0.43834 0.75794 0.77309 1.00000
  Ga8 Ga 0.93834 0.24206 0.72691 1.00000
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