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HfSiMo

Alexandria ALEX

Alex-ID: agm005673689 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
HfSiMo
Alex-ID
agm005673689
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
300.04
ų
Cell a
3.5103
Å
Cell b
7.0108
Å
Cell c
12.1918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSiMo
Hf
6.00 · 33.3%
Si
6.00 · 33.3%
Mo
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.6125
eV/atom
Corrected total energy
-168.2703
eV
Raw total energy
-168.2703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
11.5271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

HfSiMo

Computed at

2023-06-18 11:04:22.867732

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: agm005673689).

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 agm005673689
data_agm005673689
_cell_length_a     3.51029
_cell_length_b     7.01084
_cell_length_c     12.19180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.04084
_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 0.25193 0.94796 1.00000
  Hf2 Hf 0.00000 0.74807 0.05204 1.00000
  Hf3 Hf 0.00000 0.25193 0.55204 1.00000
  Hf4 Hf 0.00000 0.74807 0.44796 1.00000
  Hf5 Hf 0.00000 0.16132 0.25000 1.00000
  Hf6 Hf 0.00000 0.83868 0.75000 1.00000
  Si1 Si 0.50000 0.05952 0.09349 1.00000
  Si2 Si 0.50000 0.94048 0.90651 1.00000
  Si3 Si 0.50000 0.05952 0.40651 1.00000
  Si4 Si 0.50000 0.94048 0.59349 1.00000
  Si5 Si 0.00000 0.55074 0.25000 1.00000
  Si6 Si 0.00000 0.44926 0.75000 1.00000
  Mo1 Mo 0.50000 0.42837 0.11865 1.00000
  Mo2 Mo 0.50000 0.57163 0.88135 1.00000
  Mo3 Mo 0.50000 0.42837 0.38135 1.00000
  Mo4 Mo 0.50000 0.57163 0.61865 1.00000
  Mo5 Mo 0.50000 0.80842 0.25000 1.00000
  Mo6 Mo 0.50000 0.19158 0.75000 1.00000
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