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HfMn2Fe

Alexandria ALEX

Alex-ID: agm005683271 · Space group: I4_1/amd (#141)

Basic Information

Formula
HfMn2Fe
Alex-ID
agm005683271
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
381.84
ų
Cell a
8.9610
Å
Cell b
8.9461
Å
Cell c
4.7632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMn2Fe
Hf
4.00 · 25.0%
Mn
8.00 · 50.0%
Fe
4.00 · 25.0%

Energy & Stability

Energy above hull
1.5022
eV/atom
Formation energy
1.2743
eV/atom
Corrected total energy
-126.6327
eV
Raw total energy
-126.6326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
18.3139
Total magnetisation
30.7513
μB

Additional Information

Prototype ID

ABC2_7717_spg141

Decomposition

HfMn2 HfFe2 Mn

Computed at

2023-07-14 16:23:36.170670

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: agm005683271).

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 agm005683271
data_agm005683271
_cell_length_a     8.96101
_cell_length_b     8.94610
_cell_length_c     4.76316
_cell_angle_alpha  89.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  89.88553
_cell_volume       381.84309
_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 0.25000 0.62377 1.00000
  Hf2 Hf 0.50000 0.75000 0.12463 1.00000
  Hf3 Hf 1.00000 0.75000 0.37623 1.00000
  Hf4 Hf 0.50000 0.25000 0.87537 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24999 0.74999 0.75076 1.00000
  Mn4 Mn 0.75001 0.25001 0.24924 1.00000
  Mn5 Mn 0.75001 0.75001 0.75076 1.00000
  Mn6 Mn 0.24999 0.24999 0.24924 1.00000
  Mn7 Mn 0.00000 0.50000 0.00000 1.00000
  Mn8 Mn 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.75000 0.62472 1.00000
  Fe2 Fe 0.50000 0.25000 0.37528 1.00000
  Fe3 Fe 0.00000 0.25000 0.12382 1.00000
  Fe4 Fe 1.00000 0.75000 0.87618 1.00000
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