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Sr2HfO4

Elasticity Data ELA

MP-ID: mp-768305 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2HfO4
MP-ID
mp-768305
Elements
3
Sites
7
Density
6.5433
g/cm³
Volume
106.01
ų
Cell a
6.9951
Å
Cell b
6.9951
Å
Cell c
6.9951
Å
α Angle
146.10
°
β Angle
146.10
°
γ Angle
48.70
°
Space Group
I4/mmm
Point Group
4/mmm
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
13.90 6.3729 35.9 (1,1,-1)
22.89 3.8845 16.4 (1,0,-1)
30.38 2.9423 100.0 (2,1,-2)
31.01 2.8840 62.8 (1,-1,0)
34.12 2.6275 4.7 (2,0,-1)
41.79 2.1617 18.7 (3,2,-3)
42.56 2.1243 14.5 (3,3,-3)
44.42 2.0393 32.1 (1,-1,1)
46.77 1.9423 6.7 (2,0,-2)
50.55 1.8056 3.9 (2,-1,-1)
53.58 1.7104 20.4 (4,2,-3)
54.77 1.6761 39.7 (3,0,-2)
57.88 1.5932 3.1 (4,4,-4)
62.63 1.4834 11.1 (4,1,-3)
63.21 1.4711 16.9 (4,2,-4)
64.64 1.4420 10.0 (2,-2,0)
66.48 1.4064 2.3 (3,-1,-1)
67.12 1.3946 5.3 (5,3,-4)
70.37 1.3378 5.2 (5,4,-5)
73.08 1.2948 8.7 (3,0,-3)
73.41 1.2898 10.6 (2,-2,1)
75.16 1.2641 1.4 (3,-1,-2)
75.76 1.2555 5.6 (5,3,-5)
79.98 1.1996 2.8 (4,1,-4)
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Energy Properties

Formation Energy/atom
-3.58326
eV/atom
Energy/atom
-8.31667
eV/atom
Energy above Hull
0.0186
eV/atom
Uncorrected Energy
-17.6777
eV/atom
Volume/atom
15.14
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.686
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
122.770
GPa
GVRH
72.528
GPa
Young's Modulus E
181.786
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.693
Vickers Hardness Est.
10.243
GPa
Ductility
Ductile
Anisotropy
0.254
Lame λ
74.418
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
0.2540
Homogeneous Poisson ν
0.2530
Debye Temperature
590.6
K
Sound Velocity
3,697.6
m/s
Homogeneity
0.2530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-768305
Reference Citation

The crystal structure and related material properties of Sr2HfO4 were obtained from the Materials Project database (MP-ID: mp-768305, 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_Sr2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99508816
_cell_length_b   6.99508816
_cell_length_c   6.99508816
_cell_angle_alpha   146.10092834
_cell_angle_beta   146.10092834
_cell_angle_gamma   48.69687488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfO4
_chemical_formula_sum   'Sr2 Hf1 O4'
_cell_volume   106.01044178
_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  0.64732453  0.64732453  0.00000000  1.0
  Sr  Sr1  1  0.35267547  0.35267547  -0.00000000  1.0
  Hf  Hf2  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O3  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
  O  O5  1  0.83630069  0.83630069  0.00000000  1.0
  O  O6  1  0.16369931  0.16369931  -0.00000000  1.0
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