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Sr2ZrO4

Elasticity Data ELA

MP-ID: mp-1025349 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula
Sr2ZrO4
MP-ID
mp-1025349
Elements
3
Sites
7
Density
4.9009
g/cm³
Volume
111.97
ų
Cell a
7.0692
Å
Cell b
7.0692
Å
Cell c
7.0692
Å
α Angle
145.65
°
β Angle
145.65
°
γ Angle
49.37
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.79 6.4232 13.2 (1,1,-1)
29.89 2.9894 100.0 (2,1,-1)
30.27 2.9523 70.3 (0,0,1)
41.26 2.1882 12.3 (3,2,-2)
41.55 2.1735 8.7 (2,2,-1)
42.21 2.1411 16.0 (3,3,-3)
43.34 2.0876 39.2 (1,-1,1)
45.70 1.9854 2.1 (2,0,0)
52.82 1.7332 20.0 (3,3,-2)
53.54 1.7116 39.8 (2,1,0)
54.63 1.6801 1.5 (4,3,-3)
57.38 1.6058 2.5 (4,4,-4)
61.38 1.5105 7.1 (3,2,-1)
62.10 1.4947 18.5 (4,2,-2)
62.97 1.4761 11.9 (0,0,2)
66.26 1.4106 3.4 (4,4,-3)
69.61 1.3506 3.8 (5,4,-4)
71.25 1.3236 8.7 (3,0,0)
71.45 1.3203 11.5 (1,-1,2)
72.17 1.3088 1.5 (4,3,-2)
74.56 1.2728 4.5 (5,3,-3)
78.10 1.2237 1.7 (4,1,-1)
78.29 1.2211 2.2 (3,1,0)
78.74 1.2153 8.9 (3,3,-1)
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Energy Properties

Formation Energy/atom
-3.45965
eV/atom
Energy/atom
-7.99170
eV/atom
Energy above Hull
0.0346
eV/atom
Uncorrected Energy
-7.5991
eV/atom
Volume/atom
16.00
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.078
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
117.107
GPa
GVRH
66.772
GPa
Young's Modulus E
168.324
GPa
Poisson Ratio ν
0.260
Pugh Ratio K/G
1.754
Vickers Hardness Est.
9.105
GPa
Ductility
Brittle
Anisotropy
0.268
Lame λ
72.592
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2680
Homogeneous Poisson ν
0.2600
Debye Temperature
744.4
K
Sound Velocity
4,102.9
m/s
Homogeneity
0.2600

Related Tasks

Related computation task IDs (5)
aaadefnm aaadommq aaadvsqx aaaepbnr aaafblqe

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025349
Reference Citation

The crystal structure and related material properties of Sr2ZrO4 were obtained from the Materials Project database (MP-ID: mp-1025349, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Sr2ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06916220
_cell_length_b   7.06916220
_cell_length_c   7.06916220
_cell_angle_alpha   145.64793702
_cell_angle_beta   145.64793702
_cell_angle_gamma   49.36999195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrO4
_chemical_formula_sum   'Sr2 Zr1 O4'
_cell_volume   111.96868375
_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
  Sr  Sr0  1  0.35254000  0.35254000  0.00000000  1.0
  Sr  Sr1  1  0.64746000  0.64746000  0.00000000  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.16607200  0.16607200  0.00000000  1.0
  O  O4  1  0.83392800  0.83392800  0.00000000  1.0
  O  O5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0
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