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HfMo4

Alexandria ALEX

Alex-ID: agm005545199 · Space group: C2/m (#12)

Basic Information

Formula
HfMo4
Alex-ID
agm005545199
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.70
ų
Cell a
2.8767
Å
Cell b
4.4742
Å
Cell c
7.1447
Å
α angle
108.17
°
β angle
105.80
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMo4
Hf
1.00 · 20.0%
Mo
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-53.4484
eV
Raw total energy
-53.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.8239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_481_spg71

Decomposition

HfMo8 HfMo2

Computed at

2023-05-29 00:50:05.226969

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: agm005545199).

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 agm005545199
data_agm005545199
_cell_length_a     2.87666
_cell_length_b     4.47416
_cell_length_c     7.14473
_cell_angle_alpha  108.17068
_cell_angle_beta   105.79945
_cell_angle_gamma  90.04410
_cell_volume       83.70071
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.20672 0.39436 0.78870 1.00000
  Mo2 Mo 0.79328 0.60564 0.21130 1.00000
  Mo3 Mo 0.38670 0.79840 0.59682 1.00000
  Mo4 Mo 0.61330 0.20160 0.40318 1.00000
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