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HEAS Data Platform · Materials Science Database

Rb2Hf2O5

Elasticity Data ELA

MP-ID: mp-863749 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb2Hf2O5
MP-ID
mp-863749
Elements
3
Sites
9
Density
6.8903
g/cm³
Volume
146.50
ų
Cell a
4.0315
Å
Cell b
4.0315
Å
Cell c
9.0140
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.81 9.0140 8.2 (0,0,1)
19.70 4.5070 12.3 (0,0,2)
22.05 4.0315 16.8 (1,0,0)
24.18 3.6802 5.0 (1,0,1)
29.73 3.0048 100.0 (1,0,2)
29.73 3.0047 2.5 (0,0,3)
31.38 2.8507 41.7 (1,1,0)
32.95 2.7180 2.6 (1,1,1)
37.32 2.4092 1.3 (1,1,2)
37.33 2.4092 6.9 (1,0,3)
40.01 2.2535 12.3 (0,0,4)
43.77 2.0680 5.3 (1,1,3)
44.97 2.0158 24.9 (2,0,0)
46.15 1.9671 1.3 (1,0,4)
49.54 1.8401 4.2 (2,0,2)
50.63 1.8029 3.8 (2,1,0)
50.63 1.8028 1.8 (0,0,5)
51.71 1.7679 1.2 (2,1,1)
51.71 1.7678 13.9 (1,1,4)
54.84 1.6740 36.3 (2,1,2)
54.84 1.6740 2.0 (2,0,3)
55.87 1.6457 6.5 (1,0,5)
59.82 1.5460 3.7 (2,1,3)
60.79 1.5237 5.8 (1,1,5)
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Energy Properties

Formation Energy/atom
-3.13722
eV/atom
Energy/atom
-8.31670
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4745
eV/atom
Volume/atom
16.28
ų
c/a Ratio
2.2359

Electronic Properties

Metallic
Non-metal
Band Gap
1.941
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
90.266
GPa
GVRH
44.219
GPa
Young's Modulus E
114.036
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.041
Vickers Hardness Est.
4.964
GPa
Ductility
Brittle
Anisotropy
1.151
Lame λ
60.787
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1510
Homogeneous Poisson ν
0.2890
Debye Temperature
396.3
K
Sound Velocity
2,825.9
m/s
Homogeneity
0.2890

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863749
Reference Citation

The crystal structure and related material properties of Rb2Hf2O5 were obtained from the Materials Project database (MP-ID: mp-863749, 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_Rb2Hf2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03150368
_cell_length_b   4.03150368
_cell_length_c   9.01397468
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2Hf2O5
_chemical_formula_sum   'Rb2 Hf2 O5'
_cell_volume   146.50432808
_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
  Rb  Rb0  1  -0.00000000  0.00000000  0.00000000  1.0
  Rb  Rb1  1  -0.00000000  0.00000000  0.50000000  1.0
  Hf  Hf2  1  0.50000000  0.50000000  0.27988560  1.0
  Hf  Hf3  1  0.50000000  0.50000000  0.72011440  1.0
  O  O4  1  0.50000000  -0.00000000  0.23593954  1.0
  O  O5  1  0.50000000  0.00000000  0.76406046  1.0
  O  O6  1  0.50000000  0.50000000  0.50000000  1.0
  O  O7  1  0.00000000  0.50000000  0.23593954  1.0
  O  O8  1  -0.00000000  0.50000000  0.76406046  1.0
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