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Hf4Mn5

Alexandria ALEX

Alex-ID: agm007828343 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Hf4Mn5
Alex-ID
agm007828343
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
300.80
ų
Cell a
7.9266
Å
Cell b
7.9266
Å
Cell c
5.5281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Mn5
Hf
8.00 · 44.4%
Mn
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3269
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-169.3052
eV
Raw total energy
-169.3052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3266
Total magnetisation
22.4221
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

HfMn2 Hf

Computed at

2024-03-17 13:59:23.068533

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: agm007828343).

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 agm007828343
data_agm007828343
_cell_length_a     7.92658
_cell_length_b     7.92658
_cell_length_c     5.52812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.80145
_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 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.63789 0.00000 0.75000 1.00000
  Hf4 Hf 0.36211 0.36211 0.75000 1.00000
  Hf5 Hf 0.00000 0.63789 0.75000 1.00000
  Hf6 Hf 0.36211 0.00000 0.25000 1.00000
  Hf7 Hf 0.63789 0.63789 0.25000 1.00000
  Hf8 Hf 0.00000 0.36211 0.25000 1.00000
  Mn1 Mn 0.31289 0.00000 0.75000 1.00000
  Mn2 Mn 0.68711 0.68711 0.75000 1.00000
  Mn3 Mn 0.00000 0.31289 0.75000 1.00000
  Mn4 Mn 0.68711 0.00000 0.25000 1.00000
  Mn5 Mn 0.31289 0.31289 0.25000 1.00000
  Mn6 Mn 0.00000 0.68711 0.25000 1.00000
  Mn7 Mn 0.66667 0.33333 0.00000 1.00000
  Mn8 Mn 0.33333 0.66667 0.50000 1.00000
  Mn9 Mn 0.33333 0.66667 0.00000 1.00000
  Mn10 Mn 0.66667 0.33333 0.50000 1.00000
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