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Hf2NbMo2

Alexandria ALEX

Alex-ID: agm003003186 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2NbMo2
Alex-ID
agm003003186
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
197.58
ų
Cell a
6.6385
Å
Cell b
6.6385
Å
Cell c
4.4833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NbMo2
Mo
4.00 · 40.0%
Hf
4.00 · 40.0%
Nb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3415
eV/atom
Formation energy
0.2165
eV/atom
Corrected total energy
-101.1125
eV
Raw total energy
-101.1125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.4241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Hf2NbMo3 Nb17Mo Hf

Computed at

2017-07-15 18:52:37

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: agm003003186).

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 agm003003186
data_agm003003186
_cell_length_a     6.63849
_cell_length_b     6.63849
_cell_length_c     4.48327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.57579
_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
  Mo1 Mo 0.36484 0.86484 0.00000 1.00000
  Mo2 Mo 0.86484 0.63516 0.00000 1.00000
  Mo3 Mo 0.63516 0.13516 0.00000 1.00000
  Mo4 Mo 0.13516 0.36484 0.00000 1.00000
  Hf1 Hf 0.17363 0.67363 0.50000 1.00000
  Hf2 Hf 0.67363 0.82637 0.50000 1.00000
  Hf3 Hf 0.82637 0.32637 0.50000 1.00000
  Hf4 Hf 0.32637 0.17363 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
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