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ZrSnPt

Elasticity Data ELA

MP-ID: mp-961713 · Space group: F-43m (#216)

Basic Information

Formula
ZrSnPt
MP-ID
mp-961713
Elements
3
Sites
3
Density
10.3544
g/cm³
Volume
64.95
ų
Cell a
4.5120
Å
Cell b
4.5120
Å
Cell c
4.5120
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 24)
2θd (Å)Ihkl
24.16 3.6841 62.4 (1,0,0)
24.16 3.6841 20.8 (0,1,0)
39.96 2.2560 50.0 (2,1,1)
39.96 2.2560 100.0 (1,2,1)
47.24 1.9239 3.6 (2,1,0)
47.24 1.9239 10.7 (2,2,1)
47.24 1.9239 21.4 (2,0,1)
47.24 1.9239 7.1 (0,2,1)
57.80 1.5952 8.6 (2,2,0)
57.80 1.5952 17.1 (2,0,2)
63.56 1.4639 3.0 (3,1,1)
63.56 1.4639 3.0 (2,0,-1)
63.56 1.4639 6.0 (2,3,2)
63.56 1.4639 3.0 (0,1,-2)
63.56 1.4639 3.0 (1,-2,0)
72.58 1.3025 8.8 (3,1,0)
72.58 1.3025 8.8 (3,2,3)
72.58 1.3025 17.6 (2,-1,-1)
72.58 1.3025 8.8 (1,3,0)
72.58 1.3025 8.8 (0,3,1)
77.77 1.2280 2.5 (3,0,0)
77.77 1.2280 5.1 (3,0,2)
77.77 1.2280 2.5 (1,3,3)
77.77 1.2280 1.7 (2,-1,2)
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Energy Properties

Formation Energy/atom
-1.16739
eV/atom
Energy/atom
-34.16195
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.1620
eV/atom
Volume/atom
21.65
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.964
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
133.908
GPa
GVRH
63.302
GPa
Young's Modulus E
164.055
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.115
Vickers Hardness Est.
6.422
GPa
Ductility
Brittle
Anisotropy
0.086
Lame λ
91.707
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
0.0860
Homogeneous Poisson ν
0.2960
Debye Temperature
294.8
K
Sound Velocity
2,760.3
m/s
Homogeneity
0.2960

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-961713
Reference Citation

The crystal structure and related material properties of ZrSnPt were obtained from the Materials Project database (MP-ID: mp-961713, 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_ZrSnPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51201926
_cell_length_b   4.51201784
_cell_length_c   4.51201809
_cell_angle_alpha   59.99999074
_cell_angle_beta   60.00000119
_cell_angle_gamma   59.99998163
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnPt
_chemical_formula_sum   'Zr1 Sn1 Pt1'
_cell_volume   64.95274361
_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  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn1  1  -0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.25000000  0.25000000  0.25000000  1.0
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