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Rb3Ir

Elasticity Data ELA

MP-ID: mp-974949 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb3Ir
MP-ID
mp-974949
Elements
2
Sites
4
Density
5.1417
g/cm³
Volume
144.88
ų
Cell a
5.8954
Å
Cell b
5.8954
Å
Cell c
5.8954
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 17)
2θd (Å)Ihkl
18.43 4.8136 11.0 (1,1,1)
21.31 4.1687 5.9 (1,1,0)
30.32 2.9477 100.0 (2,1,1)
35.72 2.5138 6.7 (2,2,1)
37.36 2.4068 2.0 (2,2,2)
43.41 2.0843 18.5 (2,2,0)
47.54 1.9127 3.1 (3,2,2)
48.85 1.8643 2.9 (3,2,1)
53.87 1.7019 39.2 (3,3,2)
57.43 1.6045 2.4 (3,3,3)
63.08 1.4739 12.2 (4,2,2)
66.33 1.4093 2.4 (4,3,2)
67.39 1.3896 1.4 (4,3,3)
71.58 1.3183 16.9 (4,3,1)
79.68 1.2034 4.2 (4,4,4)
82.65 1.1675 1.3 (5,3,3)
87.57 1.1141 20.5 (5,4,3)
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Energy Properties

Formation Energy/atom
0.79055
eV/atom
Energy/atom
-2.15446
eV/atom
Energy above Hull
0.7906
eV/atom
Uncorrected Energy
-2.1545
eV/atom
Volume/atom
36.22
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.109
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
12.992
GPa
GVRH
4.304
GPa
Young's Modulus E
11.628
GPa
Poisson Ratio ν
0.351
Pugh Ratio K/G
3.019
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.712
Lame λ
10.123
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.7120
Homogeneous Poisson ν
0.3510
Debye Temperature
122.8
K
Sound Velocity
1,028.8
m/s
Homogeneity
0.3510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974949
Reference Citation

The crystal structure and related material properties of Rb3Ir were obtained from the Materials Project database (MP-ID: mp-974949, 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_Rb3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89538824
_cell_length_b   5.89538824
_cell_length_c   5.89538824
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Ir
_chemical_formula_sum   'Rb3 Ir1'
_cell_volume   144.88460256
_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  0.75000000  0.75000000  0.75000000  1.0
  Rb  Rb1  1  0.25000000  0.25000000  0.25000000  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0
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