Navigation

HEAS Data Platform · Materials Science Database

Zr3Zn

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972088 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Zn
MP-ID
mp-972088
Elements
2
Sites
4
Density
6.8430
g/cm³
Volume
82.28
ų
Cell a
5.4157
Å
Cell b
5.4157
Å
Cell c
5.4157
Å
α Angle
133.45
°
β Angle
133.45
°
γ Angle
67.96
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 10)
2θd (Å)Ihkl
23.02 3.8640 1.3 (1,0,-1)
35.78 2.5099 100.0 (2,0,-1)
40.16 2.2455 18.0 (2,2,-2)
42.23 2.1402 31.1 (1,-1,1)
59.68 1.5492 21.6 (3,1,-3)
61.25 1.5133 9.9 (2,-2,0)
70.13 1.3418 13.0 (3,3,-4)
73.00 1.2960 23.1 (3,-1,-2)
75.80 1.2549 10.4 (4,0,-2)
86.73 1.1228 1.8 (4,4,-4)
Get direct link

Energy Properties

Formation Energy/atom
-0.12209
eV/atom
Energy/atom
-19.41208
eV/atom
Energy above Hull
0.0409
eV/atom
Uncorrected Energy
-19.4121
eV/atom
Volume/atom
20.57
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
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
94.083
GPa
GVRH
40.008
GPa
Young's Modulus E
105.123
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.352
Vickers Hardness Est.
3.365
GPa
Ductility
Brittle
Anisotropy
1.630
Lame λ
67.411
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.859
Family
Zr-based Alloy
Matrix Element
Zr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6300
Homogeneous Poisson ν
0.3140
Debye Temperature
293.9
K
Sound Velocity
2,705.6
m/s
Homogeneity
0.3140

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972088
Reference Citation

The crystal structure and related material properties of Zr3Zn were obtained from the Materials Project database (MP-ID: mp-972088, 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_Zr3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41570406
_cell_length_b   5.41570406
_cell_length_c   5.41570406
_cell_angle_alpha   133.44560002
_cell_angle_beta   133.44560002
_cell_angle_gamma   67.95522139
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Zn
_chemical_formula_sum   'Zr3 Zn1'
_cell_volume   82.28170612
_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
  Zr  Zr0  1  0.75000000  0.25000100  0.50000000  1.0
  Zr  Zr1  1  0.25000100  0.75000000  0.50000000  1.0
  Zr  Zr2  1  0.50000000  0.50000000  -0.00000000  1.0
  Zn  Zn3  1  0.00000000  -0.00000000  -0.00000000  1.0
Get direct link