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HEAS Data Platform · Materials Science Database

Sr3Hf2O7

Elasticity Data ELA

MP-ID: mp-779517 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Hf2O7
MP-ID
mp-779517
Elements
3
Sites
12
Density
6.7689
g/cm³
Volume
179.53
ų
Cell a
10.9147
Å
Cell b
10.9147
Å
Cell c
10.9147
Å
α Angle
158.18
°
β Angle
158.18
°
γ Angle
31.05
°
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
8.41 10.5164 12.1 (1,1,-1)
16.86 5.2582 17.2 (2,2,-2)
21.92 4.0543 18.1 (1,0,-1)
25.41 3.5055 1.3 (3,3,-3)
30.32 2.9477 100.0 (3,2,-3)
30.60 2.9216 58.2 (1,-1,0)
35.14 2.5539 3.2 (3,1,-2)
36.99 2.4301 4.6 (4,3,-4)
43.00 2.1033 14.1 (5,5,-5)
43.82 2.0659 31.8 (1,-1,1)
44.54 2.0341 9.6 (5,4,-5)
47.27 1.9228 4.8 (3,1,-3)
49.52 1.8407 4.1 (2,-1,-1)
52.19 1.7527 1.1 (6,6,-6)
53.70 1.7070 19.7 (6,4,-5)
54.22 1.6918 40.5 (4,1,-3)
58.65 1.5740 2.4 (5,2,-4)
61.72 1.5030 1.7 (7,5,-6)
61.75 1.5023 1.3 (7,7,-7)
63.08 1.4739 17.2 (6,4,-6)
63.71 1.4608 9.9 (2,-2,0)
64.26 1.4495 6.4 (6,3,-5)
66.42 1.4075 1.7 (4,0,-2)
70.45 1.3365 1.7 (7,5,-7)
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Energy Properties

Formation Energy/atom
-3.66838
eV/atom
Energy/atom
-8.63733
eV/atom
Energy above Hull
0.0212
eV/atom
Uncorrected Energy
-8.2366
eV/atom
Volume/atom
14.96
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.677
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
135.285
GPa
GVRH
80.788
GPa
Young's Modulus E
202.129
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.675
Vickers Hardness Est.
11.284
GPa
Ductility
Ductile
Anisotropy
0.247
Lame λ
81.426
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2470
Homogeneous Poisson ν
0.2510
Debye Temperature
588.6
K
Sound Velocity
3,835.8
m/s
Homogeneity
0.2510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-779517
Reference Citation

The crystal structure and related material properties of Sr3Hf2O7 were obtained from the Materials Project database (MP-ID: mp-779517, 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_Sr3Hf2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91467097
_cell_length_b   10.91467097
_cell_length_c   10.91467097
_cell_angle_alpha   158.17883575
_cell_angle_beta   158.17883575
_cell_angle_gamma   31.05226026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Hf2O7
_chemical_formula_sum   'Sr3 Hf2 O7'
_cell_volume   179.53215665
_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  0.50000000  0.50000000  0.00000000  1.0
  Sr  Sr1  1  0.68651600  0.68651600  0.00000000  1.0
  Sr  Sr2  1  0.31348400  0.31348400  0.00000000  1.0
  Hf  Hf3  1  0.90057300  0.90057300  0.00000000  1.0
  Hf  Hf4  1  0.09942700  0.09942700  0.00000000  1.0
  O  O5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.09767700  0.59767700  0.50000000  1.0
  O  O7  1  0.40232300  0.90232300  0.50000000  1.0
  O  O8  1  0.80176500  0.80176500  0.00000000  1.0
  O  O9  1  0.19823500  0.19823500  0.00000000  1.0
  O  O10  1  0.59767700  0.09767700  0.50000000  1.0
  O  O11  1  0.90232300  0.40232300  0.50000000  1.0
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