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Hf3MnFe2

Alexandria ALEX

Alex-ID: agm034989687 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3MnFe2
Alex-ID
agm034989687
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
92.94
ų
Cell a
7.0310
Å
Cell b
7.0310
Å
Cell c
3.1376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MnFe2
Hf
3.00 · 50.0%
Mn
1.00 · 16.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-57.5636
eV
Raw total energy
-57.5636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.5117
Total magnetisation
-0.3380
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

HfMn2 Hf6MnFe5 Hf

Computed at

2025-04-13 16:45:45

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: agm034989687).

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 agm034989687
data_agm034989687
_cell_length_a     7.03104
_cell_length_b     7.03104
_cell_length_c     3.13757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18591
_cell_volume       92.94350
_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
  Hf2 Hf 0.66669 0.33331 0.00000 1.00000
  Hf3 Hf 0.33331 0.66669 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.16734 0.83266 0.50000 1.00000
  Fe2 Fe 0.83266 0.16734 0.50000 1.00000
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