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ZrIN

Elasticity Data ELA

MP-ID: mp-580886 · Space group: R-3m (#166)

Basic Information

Formula
ZrIN
MP-ID
mp-580886
Elements
3
Sites
6
Density
5.8162
g/cm³
Volume
132.55
ų
Cell a
3.7582
Å
Cell b
3.7582
Å
Cell c
11.0514
Å
α Angle
80.21
°
β Angle
80.21
°
γ Angle
60.00
°
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
8.16 10.8363 19.3 (0,0,1)
16.36 5.4182 19.3 (0,0,2)
24.65 3.6121 8.8 (0,0,3)
27.54 3.2385 18.0 (1,1,1)
27.96 3.1914 13.6 (1,1,0)
29.56 3.0215 27.5 (1,1,2)
30.72 2.9104 100.0 (1,0,2)
30.72 2.9104 50.0 (1,1,-1)
33.07 2.7091 16.4 (0,0,4)
33.62 2.6654 16.0 (1,1,3)
35.33 2.5404 2.0 (1,0,3)
35.33 2.5404 1.0 (1,1,-2)
39.17 2.3001 61.6 (1,1,4)
41.26 2.1880 7.9 (1,0,4)
41.67 2.1673 16.3 (0,0,5)
45.76 1.9830 1.7 (1,1,5)
45.76 1.9830 3.3 (1,0,-4)
48.14 1.8903 1.2 (1,0,5)
48.44 1.8791 50.2 (2,1,1)
50.54 1.8061 1.9 (0,0,6)
51.47 1.7754 4.1 (2,1,3)
51.47 1.7754 2.0 (2,1,-1)
53.14 1.7235 1.6 (1,1,6)
55.09 1.6670 5.7 (2,1,4)
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Energy Properties

Formation Energy/atom
-1.46427
eV/atom
Energy/atom
-7.60093
eV/atom
Energy above Hull
0.0292
eV/atom
Uncorrected Energy
-7.4806
eV/atom
Volume/atom
22.09
ų
c/a Ratio
2.9406

Electronic Properties

Metallic
Non-metal
Band Gap
0.744
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
22.311
GPa
GVRH
12.264
GPa
Young's Modulus E
31.095
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.819
Vickers Hardness Est.
1.303
GPa
Ductility
Brittle
Anisotropy
135.322
Lame λ
14.135
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
135.3220
Homogeneous Poisson ν
0.2680
Debye Temperature
223.1
K
Sound Velocity
1,615.5
m/s
Homogeneity
0.2680

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-580886
Reference Citation

The crystal structure and related material properties of ZrIN were obtained from the Materials Project database (MP-ID: mp-580886, 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_ZrIN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75824003
_cell_length_b   3.75824003
_cell_length_c   11.05144429
_cell_angle_alpha   80.21020242
_cell_angle_beta   80.21020242
_cell_angle_gamma   59.99999948
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIN
_chemical_formula_sum   'Zr2 I2 N2'
_cell_volume   132.55079221
_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  0.79387900  0.79387900  0.61836300  1.0
  Zr  Zr1  1  0.20612100  0.20612100  0.38163700  1.0
  I  I2  1  0.39225200  0.39225200  0.82324400  1.0
  I  I3  1  0.60774800  0.60774800  0.17675600  1.0
  N  N4  1  0.13947200  0.13947200  0.58158400  1.0
  N  N5  1  0.86052800  0.86052800  0.41841600  1.0
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