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HfMo4

Alexandria ALEX

Alex-ID: agm005281224 · Space group: Fmmm (#69)

Basic Information

Formula
HfMo4
Alex-ID
agm005281224
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
83.68
ų
Cell a
2.8179
Å
Cell b
2.8179
Å
Cell c
11.3878
Å
α angle
94.57
°
β angle
94.57
°
γ angle
110.83
°

Composition

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

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-53.1857
eV
Raw total energy
-53.1857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0893
eV
DOS at Fermi level
4.2606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_35_spg69

Decomposition

HfMo8 HfMo2

Computed at

2023-04-20 19:19:29.070923

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: agm005281224).

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 agm005281224
data_agm005281224
_cell_length_a     2.81787
_cell_length_b     2.81787
_cell_length_c     11.38784
_cell_angle_alpha  94.57273
_cell_angle_beta   94.57273
_cell_angle_gamma  110.83142
_cell_volume       83.67504
_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 0.60563 0.60563 0.21125 1.00000
  Mo2 Mo 0.20153 0.20153 0.40306 1.00000
  Mo3 Mo 0.79847 0.79847 0.59694 1.00000
  Mo4 Mo 0.39437 0.39437 0.78875 1.00000
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