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HEAS Data Platform · Materials Science Database

NbZn2N3

Elasticity Data ELA

MP-ID: mp-1029422 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NbZn2N3
MP-ID
mp-1029422
Elements
3
Sites
12
Density
5.7883
g/cm³
Volume
152.47
ų
Cell a
5.6913
Å
Cell b
5.7653
Å
Cell c
5.3893
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.43
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
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
17.84 4.9710 1.0 (1,-1,0)
18.08 4.9073 1.8 (1,0,0)
24.36 3.6540 3.4 (1,-1,1)
24.36 3.6540 3.4 (0,1,1)
31.02 2.8826 20.7 (1,-2,0)
31.44 2.8453 21.3 (2,-1,0)
31.44 2.8453 21.3 (1,1,0)
33.25 2.6947 53.9 (0,0,2)
35.31 2.5419 52.6 (1,-2,1)
35.68 2.5162 100.0 (2,-1,1)
46.11 1.9685 10.0 (1,-2,2)
46.41 1.9565 20.8 (2,-1,2)
55.45 1.6570 14.8 (3,-3,0)
55.45 1.6570 14.8 (0,3,0)
56.24 1.6358 14.0 (3,0,0)
60.75 1.5246 15.6 (1,-2,3)
61.00 1.5190 15.0 (2,-1,3)
61.00 1.5190 15.0 (1,1,3)
64.67 1.4413 2.4 (2,-4,0)
65.62 1.4227 2.0 (4,-2,0)
65.62 1.4227 2.0 (2,2,0)
66.21 1.4115 13.2 (3,-3,2)
66.21 1.4115 13.2 (0,3,2)
66.92 1.3983 12.7 (3,0,2)
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Energy Properties

Formation Energy/atom
-0.57911
eV/atom
Energy/atom
-6.85171
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2430
eV/atom
Volume/atom
12.71
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.850
eV
Direct Gap
No
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
138.984
GPa
GVRH
52.641
GPa
Young's Modulus E
140.220
GPa
Poisson Ratio ν
0.332
Pugh Ratio K/G
2.640
Vickers Hardness Est.
3.527
GPa
Ductility
Brittle
Anisotropy
0.030
Lame λ
103.890
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
0.0300
Homogeneous Poisson ν
0.3320
Debye Temperature
431.5
K
Sound Velocity
3,382.4
m/s
Homogeneity
0.3320

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029422
Reference Citation

The crystal structure and related material properties of NbZn2N3 were obtained from the Materials Project database (MP-ID: mp-1029422, 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_NbZn2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69129974
_cell_length_b   5.76525118
_cell_length_c   5.38931929
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.43078748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2N3
_chemical_formula_sum   'Nb2 Zn4 N6'
_cell_volume   152.47287667
_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
  Nb  Nb0  1  -0.00000000  0.67106533  0.48706555  1.0
  Nb  Nb1  1  0.00000000  0.32893467  0.98706555  1.0
  Zn  Zn2  1  0.34241772  0.33335742  0.49644133  1.0
  Zn  Zn3  1  0.65758228  0.99093970  0.49644133  1.0
  Zn  Zn4  1  0.65758228  0.66664258  0.99644133  1.0
  Zn  Zn5  1  0.34241772  0.00906030  0.99644133  1.0
  N  N6  1  0.32160108  0.32947861  0.87414582  1.0
  N  N7  1  0.67839892  0.00787753  0.87414582  1.0
  N  N8  1  0.67839892  0.67052139  0.37414582  1.0
  N  N9  1  0.32160108  0.99212247  0.37414582  1.0
  N  N10  1  -0.00000000  0.65803032  0.85976414  1.0
  N  N11  1  0.00000000  0.34196968  0.35976414  1.0
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