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ZrSiO4

Elasticity Data ELA

MP-ID: mp-11736 · Space group: I4_1/a (#88)

Basic Information

Formula
ZrSiO4
MP-ID
mp-11736
Elements
3
Sites
12
Density
4.9866
g/cm³
Volume
122.08
ų
Cell a
6.3132
Å
Cell b
6.3132
Å
Cell c
6.3132
Å
α Angle
135.45
°
β Angle
135.45
°
γ Angle
64.83
°
Space Group
I4_1/a
Point Group
4/m
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 24)
2θd (Å)Ihkl
20.34 4.3662 33.7 (1,0,-1)
31.31 2.8570 100.0 (2,0,-1)
31.36 2.8528 5.9 (2,1,-2)
33.63 2.6647 13.3 (2,2,-2)
37.59 2.3931 11.9 (1,-1,1)
43.11 2.0985 18.5 (2,-1,-1)
43.21 2.0936 6.5 (3,1,-2)
46.64 1.9473 8.6 (3,2,-3)
49.73 1.8334 13.4 (3,0,-2)
51.31 1.7805 30.4 (3,1,-3)
54.20 1.6922 14.3 (2,-2,0)
58.50 1.5778 2.7 (2,-1,-2)
58.70 1.5729 16.4 (3,3,-4)
61.38 1.5104 1.9 (4,1,-3)
63.94 1.4559 25.7 (3,-1,-2)
63.97 1.4554 3.9 (3,0,-3)
64.19 1.4510 2.7 (4,3,-4)
65.32 1.4285 10.1 (4,0,-2)
70.71 1.3324 1.1 (4,4,-4)
71.64 1.3173 2.4 (3,-2,-1)
76.83 1.2408 1.3 (5,2,-4)
80.23 1.1965 3.5 (2,-2,2)
82.94 1.1641 8.4 (5,3,-5)
83.83 1.1540 1.5 (3,-2,-2)
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Energy Properties

Formation Energy/atom
-3.47915
eV/atom
Energy/atom
-9.10663
eV/atom
Energy above Hull
0.0796
eV/atom
Uncorrected Energy
-8.6486
eV/atom
Volume/atom
10.17
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.000
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
222.449
GPa
GVRH
101.928
GPa
Young's Modulus E
265.268
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.182
Vickers Hardness Est.
9.004
GPa
Ductility
Brittle
Anisotropy
0.303
Lame λ
154.497
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.167

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3030
Homogeneous Poisson ν
0.3010
Debye Temperature
800.6
K
Sound Velocity
5,050.8
m/s
Homogeneity
0.3010

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11736
Reference Citation

The crystal structure and related material properties of ZrSiO4 were obtained from the Materials Project database (MP-ID: mp-11736, 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_ZrSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31316328
_cell_length_b   6.31316328
_cell_length_c   6.31316328
_cell_angle_alpha   135.44883976
_cell_angle_beta   135.44883976
_cell_angle_gamma   64.83359839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiO4
_chemical_formula_sum   'Zr2 Si2 O8'
_cell_volume   122.08193450
_cell_formula_units_Z   2
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  0.00000000  1.0
  Zr  Zr1  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.75000000  0.25000000  0.50000000  1.0
  O  O4  1  0.82998900  0.43115500  0.91571400  1.0
  O  O5  1  0.18115500  0.76544200  0.10116600  1.0
  O  O6  1  0.66427500  0.07998900  0.89883400  1.0
  O  O7  1  0.51544200  0.91427500  0.08428600  1.0
  O  O8  1  0.23455800  0.33572500  0.41571400  1.0
  O  O9  1  0.08572500  0.17001100  0.60116600  1.0
  O  O10  1  0.56884500  0.48455800  0.39883400  1.0
  O  O11  1  0.92001100  0.81884500  0.58428600  1.0
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