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Zn3Ir

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865362 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Ir
MP-ID
mp-865362
Elements
2
Sites
4
Density
11.8239
g/cm³
Volume
54.55
ų
Cell a
4.7849
Å
Cell b
4.7849
Å
Cell c
4.7849
Å
α Angle
134.67
°
β Angle
134.67
°
γ Angle
66.04
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
22.16 4.0120 10.3 (1,1,-1)
26.60 3.3506 26.6 (1,0,0)
34.39 2.6074 6.9 (0,0,1)
41.30 2.1863 100.0 (1,1,0)
41.72 2.1651 8.3 (2,1,-1)
45.20 2.0060 19.2 (2,2,-2)
49.43 1.8437 29.5 (1,-1,1)
54.80 1.6753 3.9 (2,0,0)
57.01 1.6153 7.0 (1,0,1)
58.01 1.5899 3.3 (2,2,-1)
63.19 1.4715 2.6 (3,2,-2)
66.62 1.4037 4.5 (2,1,0)
69.21 1.3575 20.9 (3,1,-1)
72.50 1.3037 9.1 (0,0,2)
76.89 1.2399 1.5 (1,1,1)
78.77 1.2150 1.5 (2,-1,1)
80.76 1.1900 13.5 (3,3,-2)
82.77 1.1661 1.3 (1,-1,2)
84.18 1.1501 2.5 (3,2,-1)
87.02 1.1197 22.7 (2,0,1)
87.30 1.1169 1.2 (3,0,0)
89.54 1.0946 1.1 (4,3,-3)
89.70 1.0931 10.7 (2,2,0)
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Energy Properties

Formation Energy/atom
-0.26519
eV/atom
Energy/atom
-20.03798
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0380
eV/atom
Volume/atom
13.64
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
146.356
GPa
GVRH
52.945
GPa
Young's Modulus E
141.743
GPa
Poisson Ratio ν
0.339
Pugh Ratio K/G
2.764
Vickers Hardness Est.
3.206
GPa
Ductility
Brittle
Anisotropy
2.036
Lame λ
111.059
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 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
0.886
Family
Zn-based Alloy
Matrix Element
Zn · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0360
Homogeneous Poisson ν
0.3390
Debye Temperature
296.0
K
Sound Velocity
2,375.5
m/s
Homogeneity
0.3390

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865362
Reference Citation

The crystal structure and related material properties of Zn3Ir were obtained from the Materials Project database (MP-ID: mp-865362, 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_Zn3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78488413
_cell_length_b   4.78488413
_cell_length_c   4.78488413
_cell_angle_alpha   134.67247435
_cell_angle_beta   134.67247435
_cell_angle_gamma   66.03952854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ir
_chemical_formula_sum   'Zn3 Ir1'
_cell_volume   54.55280445
_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
  Zn  Zn0  1  0.74999900  0.25000000  0.49999900  1.0
  Zn  Zn1  1  0.25000000  0.74999900  0.49999900  1.0
  Zn  Zn2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ir  Ir3  1  -0.00000000  -0.00000000  -0.00000000  1.0
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