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HfCr4Mo3N8

Alexandria ALEX

Alex-ID: agm045017848 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HfCr4Mo3N8
Alex-ID
agm045017848
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.83
ų
Cell a
6.0706
Å
Cell b
6.0706
Å
Cell c
6.0706
Å
α angle
59.62
°
β angle
59.62
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCr4Mo3N8
Hf
1.00 · 6.3%
Cr
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-0.6387
eV/atom
Corrected total energy
-154.7800
eV
Raw total energy
-154.7800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9738
Total magnetisation
9.2433
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

HfMoN2 CrN MoN

Computed at

2024-08-08 02:47:17.132903

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: agm045017848).

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 agm045017848
data_agm045017848
_cell_length_a     6.07058
_cell_length_b     6.07058
_cell_length_c     6.07058
_cell_angle_alpha  59.62221
_cell_angle_beta   59.62221
_cell_angle_gamma  59.62221
_cell_volume       156.83094
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.25811 0.75628 0.25811 1.00000
  N2 N 0.75628 0.25811 0.25811 1.00000
  N3 N 0.24307 0.24307 0.24307 1.00000
  N4 N 0.25811 0.25811 0.75628 1.00000
  N5 N 0.74189 0.74189 0.24372 1.00000
  N6 N 0.75693 0.75693 0.75693 1.00000
  N7 N 0.24372 0.74189 0.74189 1.00000
  N8 N 0.74189 0.24372 0.74189 1.00000
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