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RbCuO

Elasticity Data ELA

MP-ID: mp-7470 · Space group: I4/mmm (#139)

Basic Information

Formula
RbCuO
MP-ID
mp-7470
Elements
3
Sites
12
Density
4.1926
g/cm³
Volume
261.42
ų
Cell a
5.8217
Å
Cell b
7.3050
Å
Cell c
7.3051
Å
α Angle
80.88
°
β Angle
66.54
°
γ Angle
66.54
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 24)
2θd (Å)Ihkl
17.88 4.9617 7.7 (1,0,0)
17.88 4.9604 7.7 (1,0,1)
17.88 4.9604 7.7 (1,1,0)
17.89 4.9593 7.6 (1,1,1)
26.00 3.4272 5.3 (1,0,-1)
26.00 3.4272 5.3 (1,-1,0)
26.00 3.4267 5.3 (1,1,-1)
26.00 3.4267 5.3 (1,-1,1)
26.01 3.4260 5.3 (1,0,2)
26.01 3.4260 5.3 (1,2,0)
26.01 3.4256 5.2 (1,1,2)
26.01 3.4256 5.2 (1,2,1)
26.60 3.3506 33.2 (0,0,2)
26.60 3.3506 33.2 (0,2,0)
30.72 2.9108 100.0 (2,1,1)
32.23 2.7772 46.9 (1,-1,-1)
32.24 2.7765 93.6 (1,2,-1)
32.25 2.7760 46.9 (1,2,2)
40.38 2.2337 25.9 (0,0,3)
40.38 2.2337 25.9 (0,3,0)
41.07 2.1978 9.7 (2,1,-1)
41.07 2.1978 9.7 (2,-1,1)
41.08 2.1970 9.7 (2,1,3)
41.08 2.1970 9.7 (2,3,1)
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Energy Properties

Formation Energy/atom
-1.18890
eV/atom
Energy/atom
-4.53147
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3184
eV/atom
Volume/atom
21.79
ų
c/a Ratio
1.2548

Electronic Properties

Metallic
Non-metal
Band Gap
1.157
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
28.024
GPa
GVRH
12.071
GPa
Young's Modulus E
31.666
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.322
Vickers Hardness Est.
0.205
GPa
Ductility
Brittle
Anisotropy
0.660
Lame λ
19.977
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6600
Homogeneous Poisson ν
0.3120
Debye Temperature
278.0
K
Sound Velocity
1,898.1
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7470
Reference Citation

The crystal structure and related material properties of RbCuO were obtained from the Materials Project database (MP-ID: mp-7470, 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_RbCuO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82166558
_cell_length_b   7.30504362
_cell_length_c   7.30505961
_cell_angle_alpha   80.87771515
_cell_angle_beta   66.53875046
_cell_angle_gamma   66.53871473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCuO
_chemical_formula_sum   'Rb4 Cu4 O4'
_cell_volume   261.42341256
_cell_formula_units_Z   4
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  0.24883904  0.80455535  0.19545194  1.0
  Rb  Rb1  1  0.24883699  0.19545339  0.80455665  1.0
  Rb  Rb2  1  0.55577441  0.19541695  0.19541516  1.0
  Rb  Rb3  1  0.94659300  0.80457148  0.80457291  1.0
  Cu  Cu4  1  0.88579452  0.49979408  0.22804412  1.0
  Cu  Cu5  1  0.61421910  0.50020503  0.77194947  1.0
  Cu  Cu6  1  0.88579392  0.22804309  0.49979496  1.0
  Cu  Cu7  1  0.61421986  0.77195065  0.50020451  1.0
  O  O8  1  0.74714269  0.22816515  0.77183236  1.0
  O  O9  1  0.74714292  0.77183180  0.22816586  1.0
  O  O10  1  0.48069388  0.77216035  0.77215949  1.0
  O  O11  1  0.02495067  0.22785167  0.22785256  1.0
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