Navigation

HEAS Data Platform · Materials Science Database

Hf4MnN

Alexandria ALEX

Alex-ID: agm003739740 · Space group: P2_1/c (#14)

Basic Information

Formula
Hf4MnN
Alex-ID
agm003739740
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
205.26
ų
Cell a
6.1993
Å
Cell b
5.7706
Å
Cell c
5.8265
Å
α angle
90.00
°
β angle
100.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4MnN
Hf
8.00 · 66.7%
Mn
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.6165
eV/atom
Corrected total energy
-121.2696
eV
Raw total energy
-121.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
7.0931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1357_spg14

Decomposition

Hf6N Hf3N HfMn2

Computed at

2022-04-18 19:03:02.807001

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: agm003739740).

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 agm003739740
data_agm003739740
_cell_length_a     6.19932
_cell_length_b     5.77064
_cell_length_c     5.82652
_cell_angle_alpha  90.00000
_cell_angle_beta   100.02050
_cell_angle_gamma  90.00000
_cell_volume       205.25871
_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 0.87821 0.64668 0.15742 1.00000
  Hf2 Hf 0.62179 0.14668 0.84258 1.00000
  Hf3 Hf 0.31334 0.33251 0.38645 1.00000
  Hf4 Hf 0.18666 0.83251 0.61355 1.00000
  Hf5 Hf 0.12179 0.35332 0.84258 1.00000
  Hf6 Hf 0.37821 0.85332 0.15742 1.00000
  Hf7 Hf 0.68666 0.66749 0.61355 1.00000
  Hf8 Hf 0.81334 0.16749 0.38645 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
Get direct link