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La2Hf2O7

Elasticity Data ELA

MP-ID: mp-12533 · Space group: Fd-3m (#227)

Basic Information

Formula
La2Hf2O7
MP-ID
mp-12533
Elements
3
Sites
22
Density
8.0106
g/cm³
Volume
309.61
ų
Cell a
7.5935
Å
Cell b
7.5935
Å
Cell c
7.5935
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 11)
2θd (Å)Ihkl
14.29 6.2001 2.9 (1,1,1)
27.55 3.2379 2.7 (2,2,1)
28.80 3.1000 100.0 (2,2,2)
33.38 2.6847 36.1 (2,2,0)
47.92 1.8984 45.9 (4,2,2)
56.87 1.6189 44.7 (4,4,2)
59.65 1.5500 11.1 (4,4,4)
70.10 1.3424 6.9 (4,4,0)
77.49 1.2318 18.1 (6,4,4)
79.90 1.2006 15.3 (6,4,2)
89.40 1.0960 13.8 (6,6,4)
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Energy Properties

Formation Energy/atom
-4.04218
eV/atom
Energy/atom
-9.89873
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3489
eV/atom
Volume/atom
14.07
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.233
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
160.548
GPa
GVRH
89.983
GPa
Young's Modulus E
227.455
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.784
Vickers Hardness Est.
11.126
GPa
Ductility
Brittle
Anisotropy
0.016
Lame λ
100.559
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0160
Homogeneous Poisson ν
0.2640
Debye Temperature
485.0
K
Sound Velocity
3,727.0
m/s
Homogeneity
0.2640

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12533
Reference Citation

The crystal structure and related material properties of La2Hf2O7 were obtained from the Materials Project database (MP-ID: mp-12533, 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_La2Hf2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59349294
_cell_length_b   7.59349294
_cell_length_c   7.59349294
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Hf2O7
_chemical_formula_sum   'La4 Hf4 O14'
_cell_volume   309.60629513
_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
  La  La0  1  0.12500000  0.62500000  0.12500000  1.0
  La  La1  1  0.12500000  0.12500000  0.62500000  1.0
  La  La2  1  0.62500000  0.12500000  0.12500000  1.0
  La  La3  1  0.12500000  0.12500000  0.12500000  1.0
  Hf  Hf4  1  0.62500000  0.12500000  0.62500000  1.0
  Hf  Hf5  1  0.62500000  0.62500000  0.12500000  1.0
  Hf  Hf6  1  0.12500000  0.62500000  0.62500000  1.0
  Hf  Hf7  1  0.62500000  0.62500000  0.62500000  1.0
  O  O8  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O9  1  0.25000000  0.25000000  0.25000000  1.0
  O  O10  1  0.29554137  0.29554137  0.70445863  1.0
  O  O11  1  0.54554137  0.54554137  0.95445863  1.0
  O  O12  1  0.70445863  0.29554137  0.70445863  1.0
  O  O13  1  0.70445863  0.29554137  0.29554137  1.0
  O  O14  1  0.29554137  0.70445863  0.70445863  1.0
  O  O15  1  0.29554137  0.70445863  0.29554137  1.0
  O  O16  1  0.70445863  0.70445863  0.29554137  1.0
  O  O17  1  0.95445863  0.54554137  0.54554137  1.0
  O  O18  1  0.54554137  0.95445863  0.95445863  1.0
  O  O19  1  0.95445863  0.95445863  0.54554137  1.0
  O  O20  1  0.95445863  0.54554137  0.95445863  1.0
  O  O21  1  0.54554137  0.95445863  0.54554137  1.0
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