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Rb4CuSi2O7

High-Entropy Materials HEA

MP-ID: mp-677813 · Space group: P-1 (#2)

Basic Information

Formula
Rb4CuSi2O7
MP-ID
mp-677813
Elements
4
Sites
14
Density
3.5270
g/cm³
Volume
270.05
ų
Cell a
6.3862
Å
Cell b
7.1822
Å
Cell c
7.2564
Å
α Angle
114.32
°
β Angle
100.45
°
γ Angle
107.81
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.32 6.1839 9.5 (0,0,1)
14.66 6.0422 13.1 (0,1,-1)
14.95 5.9258 7.2 (0,1,0)
17.04 5.2035 6.7 (1,0,-1)
20.50 4.3329 4.3 (1,-1,1)
22.38 3.9723 4.6 (1,1,-1)
23.10 3.8506 14.1 (1,-1,-1)
24.96 3.5668 36.7 (0,1,-2)
25.92 3.4379 77.6 (1,1,0)
26.07 3.4182 6.0 (0,2,-1)
26.17 3.4048 100.0 (1,-2,1)
27.41 3.2541 27.7 (1,-2,0)
27.41 3.2540 33.6 (1,1,-2)
27.53 3.2404 4.5 (1,0,-2)
28.48 3.1343 21.1 (2,-1,0)
28.88 3.0920 43.2 (0,0,2)
29.57 3.0211 15.0 (0,2,-2)
29.57 3.0210 7.2 (2,0,-1)
30.16 2.9629 4.3 (0,2,0)
30.29 2.9503 34.8 (2,-1,-1)
31.59 2.8327 4.6 (1,-1,2)
33.65 2.6631 41.1 (2,-1,1)
34.47 2.6018 9.1 (2,0,-2)
34.82 2.5768 7.0 (1,2,-2)
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Energy Properties

Formation Energy/atom
-0.59015
eV/atom
Energy/atom
-4.41213
eV/atom
Energy above Hull
1.8067
eV/atom
Uncorrected Energy
-4.0686
eV/atom
Volume/atom
19.29
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.9384
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1710
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7357
J/mol·K
Ω Parameter
5.7079
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
60.706%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1429
smaller = more stable mixing
VEC
3.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.776
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8447
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-677813
Reference Citation

The crystal structure and related material properties of Rb4CuSi2O7 were obtained from the Materials Project database (MP-ID: mp-677813, 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_Rb4CuSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38620400
_cell_length_b   7.18218378
_cell_length_c   7.25643035
_cell_angle_alpha   114.31674184
_cell_angle_beta   100.45157769
_cell_angle_gamma   107.80647793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4CuSi2O7
_chemical_formula_sum   'Rb4 Cu1 Si2 O7'
_cell_volume   270.04945033
_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  0.60206500  0.35905100  0.71948200  1.0
  Rb  Rb1  1  0.39793500  0.64094900  0.28051800  1.0
  Rb  Rb2  1  0.70872600  0.23593000  0.22157900  1.0
  Rb  Rb3  1  0.29127400  0.76407000  0.77842100  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si5  1  0.99290400  0.85676200  0.22369100  1.0
  Si  Si6  1  0.00709600  0.14323800  0.77630900  1.0
  O  O7  1  0.24200100  0.01099800  0.22973000  1.0
  O  O8  1  0.24886000  0.16372800  0.56636300  1.0
  O  O9  1  0.75114000  0.83627200  0.43363700  1.0
  O  O10  1  0.03024100  0.37746400  0.76373800  1.0
  O  O11  1  0.96975900  0.62253600  0.23626200  1.0
  O  O12  1  0.75799900  0.98900200  0.77027000  1.0
  O  O13  1  0.00000000  0.00000000  0.00000000  1.0
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