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ZrSiPt

Elasticity Data ELA

MP-ID: mp-961711 · Space group: F-43m (#216)

Basic Information

Formula
ZrSiPt
MP-ID
mp-961711
Elements
3
Sites
3
Density
9.0110
g/cm³
Volume
57.94
ų
Cell a
4.3433
Å
Cell b
4.3433
Å
Cell c
4.3433
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
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
25.11 3.5463 100.0 (1,1,1)
29.08 3.0712 5.8 (1,1,0)
41.59 2.1717 95.6 (2,1,1)
49.20 1.8520 49.6 (2,2,1)
51.54 1.7732 1.9 (2,2,2)
60.27 1.5356 16.0 (2,2,0)
66.33 1.4092 20.4 (3,2,2)
68.29 1.3735 2.6 (3,2,1)
75.88 1.2538 32.5 (3,3,2)
81.41 1.1821 15.5 (3,3,3)
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Energy Properties

Formation Energy/atom
-1.10089
eV/atom
Energy/atom
-28.77131
eV/atom
Energy above Hull
0.1472
eV/atom
Uncorrected Energy
-7.6918
eV/atom
Volume/atom
19.31
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.328
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0058
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų

Elastic Properties

KVRH
154.395
GPa
GVRH
61.799
GPa
Young's Modulus E
163.573
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.498
Vickers Hardness Est.
4.647
GPa
Ductility
Brittle
Anisotropy
0.202
Lame λ
113.196
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
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2020
Homogeneous Poisson ν
0.3230
Debye Temperature
325.5
K
Sound Velocity
2,934.0
m/s
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-961711
Reference Citation

The crystal structure and related material properties of ZrSiPt were obtained from the Materials Project database (MP-ID: mp-961711, 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_ZrSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34332421
_cell_length_b   4.34332421
_cell_length_c   4.34332421
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiPt
_chemical_formula_sum   'Zr1 Si1 Pt1'
_cell_volume   57.93643225
_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
  Si  Si1  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.25000000  0.25000000  0.25000000  1.0
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