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Hf3Nb2Ga7

Alexandria ALEX

Alex-ID: agm003350751 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3Nb2Ga7
Alex-ID
agm003350751
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.76
ų
Cell a
5.0293
Å
Cell b
4.8007
Å
Cell c
9.8944
Å
α angle
104.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Nb2Ga7
Hf
3.00 · 25.0%
Nb
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.5123
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-70.3820
eV
Raw total energy
-70.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

Hf2Ga3 Nb5Ga13 Nb3Ga2

Computed at

2022-02-23 14:15:42.789710

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: agm003350751).

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 agm003350751
data_agm003350751
_cell_length_a     5.02932
_cell_length_b     4.80070
_cell_length_c     9.89440
_cell_angle_alpha  104.03984
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.75662
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.66025 0.32049 1.00000
  Hf3 Hf 0.50000 0.33975 0.67951 1.00000
  Nb1 Nb 0.00000 0.85946 0.71892 1.00000
  Nb2 Nb 0.00000 0.14054 0.28108 1.00000
  Ga1 Ga 0.00000 0.42614 0.85229 1.00000
  Ga2 Ga 0.00000 0.71784 0.43567 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.57386 0.14771 1.00000
  Ga5 Ga 0.50000 0.08214 0.16429 1.00000
  Ga6 Ga 0.50000 0.91786 0.83571 1.00000
  Ga7 Ga 0.00000 0.28216 0.56433 1.00000
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