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HfZn3Mo

Alexandria ALEX

Alex-ID: agm002625770 · Space group: Pm-3m (#221)

Basic Information

Formula
HfZn3Mo
Alex-ID
agm002625770
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
128.22
ų
Cell a
5.0426
Å
Cell b
5.0426
Å
Cell c
5.0426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZn3Mo
Mo
1.00 · 20.0%
Hf
1.00 · 20.0%
Zn
3.00 · 60.0%

Energy & Stability

Energy above hull
1.7785
eV/atom
Formation energy
1.6235
eV/atom
Corrected total energy
-16.5018
eV
Raw total energy
-16.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5960
Total magnetisation
3.1604
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

HfZn4Mo HfMo8 HfZn3

Computed at

2015-12-02 15:57:16

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: agm002625770).

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 agm002625770
data_agm002625770
_cell_length_a     5.04263
_cell_length_b     5.04263
_cell_length_c     5.04263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.22473
_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 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
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