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MgZrN2

Elasticity Data ELA

MP-ID: mp-1029536 · Space group: Pnma (#62)

Basic Information

Formula
MgZrN2
MP-ID
mp-1029536
Elements
3
Sites
16
Density
4.3852
g/cm³
Volume
217.42
ų
Cell a
4.5053
Å
Cell b
6.4701
Å
Cell c
7.4588
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.15 4.8875 59.0 (0,1,1)
23.06 3.8564 61.2 (1,0,1)
26.91 3.3126 18.6 (1,1,1)
27.57 3.2350 36.3 (0,2,0)
27.61 3.2311 84.3 (0,1,2)
30.11 2.9679 24.4 (0,2,1)
34.12 2.6278 55.6 (1,2,0)
34.15 2.6256 100.0 (1,1,2)
36.25 2.4785 5.9 (1,2,1)
38.80 2.3208 11.8 (0,1,3)
40.03 2.2526 55.4 (2,0,0)
41.48 2.1768 6.3 (1,0,3)
43.88 2.0632 8.2 (1,1,3)
44.28 2.0458 11.4 (2,1,1)
46.04 1.9713 5.0 (0,2,3)
48.35 1.8823 11.6 (1,3,1)
48.78 1.8670 58.9 (0,3,2)
48.84 1.8647 29.1 (0,0,4)
49.29 1.8486 12.9 (2,2,0)
49.31 1.8479 30.3 (2,1,2)
50.89 1.7943 11.0 (2,2,1)
56.93 1.6175 5.5 (0,4,0)
56.97 1.6164 7.6 (2,1,3)
57.00 1.6155 7.8 (0,2,4)
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Energy Properties

Formation Energy/atom
-1.47601
eV/atom
Energy/atom
-8.18969
eV/atom
Energy above Hull
0.0258
eV/atom
Uncorrected Energy
-8.0092
eV/atom
Volume/atom
13.59
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.322
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
149.501
GPa
GVRH
69.353
GPa
Young's Modulus E
180.195
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.156
Vickers Hardness Est.
6.722
GPa
Ductility
Brittle
Anisotropy
1.978
Lame λ
103.266
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.9780
Homogeneous Poisson ν
0.2990
Debye Temperature
554.0
K
Sound Velocity
4,441.5
m/s
Homogeneity
0.2990

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029536
Reference Citation

The crystal structure and related material properties of MgZrN2 were obtained from the Materials Project database (MP-ID: mp-1029536, 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_MgZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50527700
_cell_length_b   6.47005400
_cell_length_c   7.45881200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrN2
_chemical_formula_sum   'Mg4 Zr4 N8'
_cell_volume   217.41978617
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.75000000  0.57862800  0.11917200  1.0
  Mg  Mg1  1  0.25000000  0.42137200  0.88082800  1.0
  Mg  Mg2  1  0.25000000  0.92137200  0.61917200  1.0
  Mg  Mg3  1  0.75000000  0.07862800  0.38082800  1.0
  Zr  Zr4  1  0.75000000  0.58887700  0.63056000  1.0
  Zr  Zr5  1  0.25000000  0.41112300  0.36944000  1.0
  Zr  Zr6  1  0.25000000  0.91112300  0.13056000  1.0
  Zr  Zr7  1  0.75000000  0.08887700  0.86944000  1.0
  N  N8  1  0.25000000  0.58091500  0.61620000  1.0
  N  N9  1  0.75000000  0.41908500  0.38380000  1.0
  N  N10  1  0.75000000  0.91908500  0.11620000  1.0
  N  N11  1  0.25000000  0.08091500  0.88380000  1.0
  N  N12  1  0.25000000  0.58248600  0.12934700  1.0
  N  N13  1  0.75000000  0.41751400  0.87065300  1.0
  N  N14  1  0.75000000  0.91751400  0.62934700  1.0
  N  N15  1  0.25000000  0.08248600  0.37065300  1.0
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