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HEAS Data Platform · Materials Science Database

Zr3N4

Elasticity Data ELA

MP-ID: mp-11661 · Space group: I-43d (#220)

Basic Information

Formula
Zr3N4
MP-ID
mp-11661
Elements
2
Sites
14
Density
7.0415
g/cm³
Volume
155.50
ų
Cell a
5.8675
Å
Cell b
5.8675
Å
Cell c
5.8675
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
32.37 2.7660 100.0 (2,-1,0)
32.37 2.7660 100.0 (2,0,-1)
37.55 2.3954 15.5 (2,0,-2)
42.18 2.1425 58.2 (2,-1,-2)
42.18 2.1425 58.2 (2,1,-2)
50.40 1.8107 52.2 (3,0,-2)
50.40 1.8107 10.4 (2,1,0)
54.15 1.6938 4.5 (2,2,-2)
61.18 1.5150 35.2 (3,1,-3)
61.18 1.5150 17.6 (3,1,-1)
64.51 1.4445 24.8 (4,-1,-2)
64.51 1.4445 8.3 (2,1,1)
67.76 1.3830 1.6 (2,0,-4)
67.76 1.3830 7.4 (4,-2,-2)
70.93 1.3287 26.6 (4,0,-3)
70.93 1.3287 19.0 (3,2,-2)
77.11 1.2370 9.1 (4,1,-3)
77.11 1.2370 1.8 (4,1,-2)
80.13 1.1977 2.0 (4,0,-4)
89.08 1.0991 22.6 (5,-3,0)
89.08 1.0991 20.2 (3,3,-2)
89.08 1.0991 2.4 (3,2,0)
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Energy Properties

Formation Energy/atom
-1.79167
eV/atom
Energy/atom
-16.75801
eV/atom
Energy above Hull
0.0607
eV/atom
Uncorrected Energy
-16.7580
eV/atom
Volume/atom
11.11
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.686
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
200.814
GPa
GVRH
116.039
GPa
Young's Modulus E
291.894
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.731
Vickers Hardness Est.
13.988
GPa
Ductility
Ductile
Anisotropy
0.007
Lame λ
123.455
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
0.0070
Homogeneous Poisson ν
0.2580
Debye Temperature
601.8
K
Sound Velocity
4,510.9
m/s
Homogeneity
0.2580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11661
Reference Citation

The crystal structure and related material properties of Zr3N4 were obtained from the Materials Project database (MP-ID: mp-11661, 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_Zr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86747035
_cell_length_b   5.86747032
_cell_length_c   5.86747062
_cell_angle_alpha   109.47122168
_cell_angle_beta   109.47122155
_cell_angle_gamma   109.47122486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3N4
_chemical_formula_sum   'Zr6 N8'
_cell_volume   155.50014740
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.75000000  0.87500000  0.12500000  1.0
  Zr  Zr1  1  0.62500000  0.37500000  0.25000000  1.0
  Zr  Zr2  1  0.87500000  0.12500000  0.75000000  1.0
  Zr  Zr3  1  0.12500000  0.75000000  0.87500000  1.0
  Zr  Zr4  1  0.37500000  0.25000000  0.62500000  1.0
  Zr  Zr5  1  0.25000000  0.62500000  0.37500000  1.0
  N  N6  1  0.63032569  0.63032569  0.63032569  1.0
  N  N7  1  0.36967431  0.50000000  -0.00000000  1.0
  N  N8  1  0.50000000  -0.00000000  0.36967431  1.0
  N  N9  1  -0.00000000  0.36967431  0.50000000  1.0
  N  N10  1  0.50000000  -0.00000000  0.86967431  1.0
  N  N11  1  -0.00000000  0.86967431  0.50000000  1.0
  N  N12  1  0.13032569  0.13032569  0.13032569  1.0
  N  N13  1  0.86967431  0.50000000  -0.00000000  1.0
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