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HfMn5N6

Alexandria ALEX

Alex-ID: agm047966444 · Space group: C2/m (#12)

Basic Information

Formula
HfMn5N6
Alex-ID
agm047966444
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.20
ų
Cell a
5.1847
Å
Cell b
5.1847
Å
Cell c
5.1591
Å
α angle
80.52
°
β angle
80.52
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMn5N6
Hf
1.00 · 8.3%
Mn
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.6661
eV/atom
Corrected total energy
-111.5097
eV
Raw total energy
-111.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
6.4445
Total magnetisation
15.4446
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Hf3N4 Mn2N MnN

Computed at

2024-10-22 14:31:27.369419

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: agm047966444).

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 agm047966444
data_agm047966444
_cell_length_a     5.18474
_cell_length_b     5.18474
_cell_length_c     5.15906
_cell_angle_alpha  80.52162
_cell_angle_beta   80.52162
_cell_angle_gamma  120.14778
_cell_volume       113.20247
_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
  Mn1 Mn 0.66719 0.33281 0.00000 1.00000
  Mn2 Mn 0.33281 0.66719 0.00000 1.00000
  Mn3 Mn 0.82997 0.17003 0.50000 1.00000
  Mn4 Mn 0.17003 0.82997 0.50000 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  N1 N 0.57064 0.91275 0.25931 1.00000
  N2 N 0.74836 0.74836 0.73357 1.00000
  N3 N 0.42936 0.08725 0.74069 1.00000
  N4 N 0.91275 0.57064 0.25931 1.00000
  N5 N 0.25164 0.25164 0.26643 1.00000
  N6 N 0.08725 0.42936 0.74069 1.00000
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