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Hf4Mn3SnN8

Alexandria ALEX

Alex-ID: agm045309651 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf4Mn3SnN8
Alex-ID
agm045309651
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.13
ų
Cell a
6.5050
Å
Cell b
6.5050
Å
Cell c
6.5050
Å
α angle
59.66
°
β angle
59.66
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Mn3SnN8
Hf
4.00 · 25.0%
Mn
3.00 · 18.8%
Sn
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2758
eV/atom
Formation energy
-0.9852
eV/atom
Corrected total energy
-150.7077
eV
Raw total energy
-150.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2494
Total magnetisation
14.3472
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Hf3N4 Mn2N MnN Sn

Computed at

2024-10-15 13:11:24.802011

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: agm045309651).

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 agm045309651
data_agm045309651
_cell_length_a     6.50505
_cell_length_b     6.50505
_cell_length_c     6.50505
_cell_angle_alpha  59.65762
_cell_angle_beta   59.65762
_cell_angle_gamma  59.65762
_cell_volume       193.12787
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25905 0.75843 0.25905 1.00000
  N2 N 0.75843 0.25905 0.25905 1.00000
  N3 N 0.24305 0.24305 0.24305 1.00000
  N4 N 0.25905 0.25905 0.75843 1.00000
  N5 N 0.74095 0.74095 0.24157 1.00000
  N6 N 0.75695 0.75695 0.75695 1.00000
  N7 N 0.24157 0.74095 0.74095 1.00000
  N8 N 0.74095 0.24157 0.74095 1.00000
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