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ZrInAu

Elasticity Data ELA

MP-ID: mp-961693 · Space group: F-43m (#216)

Basic Information

Formula
ZrInAu
MP-ID
mp-961693
Elements
3
Sites
3
Density
9.8773
g/cm³
Volume
67.75
ų
Cell a
4.5759
Å
Cell b
4.5759
Å
Cell c
4.5759
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 9)
2θd (Å)Ihkl
23.82 3.7362 57.7 (1,1,1)
39.38 2.2880 100.0 (2,1,1)
46.54 1.9512 30.1 (2,2,1)
56.92 1.6178 16.9 (2,2,0)
62.57 1.4846 12.6 (3,2,2)
71.41 1.3210 34.2 (3,3,2)
76.49 1.2454 9.6 (2,2,-1)
84.74 1.1440 11.1 (4,2,2)
89.62 1.0939 10.3 (4,3,2)
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Energy Properties

Formation Energy/atom
-0.62434
eV/atom
Energy/atom
-32.59545
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.5955
eV/atom
Volume/atom
22.58
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.441
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
106.206
GPa
GVRH
48.870
GPa
Young's Modulus E
127.113
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.173
Vickers Hardness Est.
4.847
GPa
Ductility
Brittle
Anisotropy
0.209
Lame λ
73.626
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
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2090
Homogeneous Poisson ν
0.3010
Debye Temperature
261.6
K
Sound Velocity
2,484.7
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-961693
Reference Citation

The crystal structure and related material properties of ZrInAu were obtained from the Materials Project database (MP-ID: mp-961693, 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_ZrInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57593309
_cell_length_b   4.57593309
_cell_length_c   4.57593309
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInAu
_chemical_formula_sum   'Zr1 In1 Au1'
_cell_volume   67.75229322
_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  0.00000000  -0.00000000  -0.00000000  1.0
  In  In1  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au2  1  0.75000000  0.75000000  0.75000000  1.0
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