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HEAS Data Platform · Materials Science Database

Hf3N4

Elasticity Data ELA

MP-ID: mp-754434 · Space group: R-3m (#166)

Basic Information

Formula
Hf3N4
MP-ID
mp-754434
Elements
2
Sites
7
Density
11.6009
g/cm³
Volume
84.67
ų
Cell a
8.6388
Å
Cell b
8.6388
Å
Cell c
8.6388
Å
α Angle
22.76
°
β Angle
22.76
°
γ Angle
22.76
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
30.48 2.9324 31.4 (1,0,0)
30.48 2.9324 15.7 (0,0,1)
31.11 2.8748 19.5 (1,1,0)
31.92 2.8039 66.3 (3,3,3)
33.51 2.6741 100.0 (2,1,1)
35.22 2.5484 79.4 (2,1,2)
35.22 2.5484 39.7 (2,2,1)
39.45 2.2842 6.2 (3,2,2)
39.45 2.2842 3.1 (2,2,3)
41.91 2.1555 28.4 (3,3,2)
47.39 1.9183 14.1 (4,3,3)
50.37 1.8115 5.6 (4,4,3)
53.78 1.7046 19.0 (1,-1,0)
53.78 1.7046 38.1 (1,0,-1)
56.76 1.6220 30.8 (5,4,4)
60.15 1.5384 26.1 (5,5,4)
63.08 1.4737 4.0 (1,-1,1)
63.08 1.4737 2.0 (1,1,-1)
63.44 1.4662 1.7 (2,0,0)
63.91 1.4566 18.7 (4,2,3)
63.91 1.4566 37.4 (4,3,2)
64.87 1.4374 10.9 (2,0,2)
64.87 1.4374 5.5 (2,2,0)
65.93 1.4169 12.9 (3,1,1)
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Energy Properties

Formation Energy/atom
-1.90044
eV/atom
Energy/atom
-26.46748
eV/atom
Energy above Hull
0.0735
eV/atom
Uncorrected Energy
-10.6215
eV/atom
Volume/atom
12.10
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.092
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
212.613
GPa
GVRH
66.114
GPa
Young's Modulus E
179.714
GPa
Poisson Ratio ν
0.359
Pugh Ratio K/G
3.216
Vickers Hardness Est.
2.921
GPa
Ductility
Brittle
Anisotropy
9.204
Lame λ
168.537
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.2040
Homogeneous Poisson ν
0.3590
Debye Temperature
348.5
K
Sound Velocity
2,687.4
m/s
Homogeneity
0.3590

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754434
Reference Citation

The crystal structure and related material properties of Hf3N4 were obtained from the Materials Project database (MP-ID: mp-754434, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63881242
_cell_length_b   8.63881242
_cell_length_c   8.63881224
_cell_angle_alpha   22.76035456
_cell_angle_beta   22.76035456
_cell_angle_gamma   22.76035774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3N4
_chemical_formula_sum   'Hf3 N4'
_cell_volume   84.66641678
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Hf  Hf0  1  0.22199100  0.22199100  0.22199100  1.0
  Hf  Hf1  1  0.77800900  0.77800900  0.77800900  1.0
  Hf  Hf2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.62188500  0.62188500  0.62188500  1.0
  N  N4  1  0.86773700  0.86773700  0.86773700  1.0
  N  N5  1  0.13226300  0.13226300  0.13226300  1.0
  N  N6  1  0.37811500  0.37811500  0.37811500  1.0
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