Navigation

HEAS Data Platform · Materials Science Database

Hf12In5N2

Alexandria ALEX

Alex-ID: agm003371801 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf12In5N2
Alex-ID
agm003371801
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
395.51
ų
Cell a
6.6524
Å
Cell b
9.0159
Å
Cell c
8.1106
Å
α angle
116.77
°
β angle
90.00
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12In5N2
Hf
12.00 · 63.2%
In
5.00 · 26.3%
N
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2732
eV/atom
Formation energy
-0.2870
eV/atom
Corrected total energy
-154.6471
eV
Raw total energy
-154.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_84_spg12

Decomposition

Hf3InN Hf2In

Computed at

2022-03-11 23:34:57.673390

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: agm003371801).

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 agm003371801
data_agm003371801
_cell_length_a     6.65244
_cell_length_b     9.01590
_cell_length_c     8.11057
_cell_angle_alpha  116.76886
_cell_angle_beta   90.00000
_cell_angle_gamma  111.64956
_cell_volume       395.50785
_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 0.00015 0.00031 0.17501 1.00000
  Hf2 Hf 0.11040 0.71036 0.85523 1.00000
  Hf3 Hf 0.59996 0.71036 0.85523 1.00000
  Hf4 Hf 0.14873 0.73135 0.36596 1.00000
  Hf5 Hf 0.58263 0.73135 0.36596 1.00000
  Hf6 Hf 0.49996 0.99992 0.78027 1.00000
  Hf7 Hf 0.50004 0.00008 0.21973 1.00000
  Hf8 Hf 0.85127 0.26865 0.63404 1.00000
  Hf9 Hf 0.41737 0.26865 0.63404 1.00000
  Hf10 Hf 0.88960 0.28964 0.14477 1.00000
  Hf11 Hf 0.40004 0.28964 0.14477 1.00000
  Hf12 Hf 0.99985 0.99969 0.82499 1.00000
  In1 In 0.24012 0.48024 0.49662 1.00000
  In2 In 0.24018 0.48036 0.98366 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.75982 0.51964 0.01634 1.00000
  In5 In 0.75988 0.51976 0.50338 1.00000
  N1 N 0.73480 0.00000 1.00000 1.00000
  N2 N 0.26520 1.00000 0.00000 1.00000
Get direct link