Basic Information
Formula
Rb4CO4
MP-ID
mp-645300
Elements
3
Sites
9
Density
4.1539
g/cm³
Volume
167.05
ų
Cell a
5.0849
Å
Cell b
5.0849
Å
Cell c
6.4976
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
96.11
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.63 | 6.4976 | 13.1 | (0,0,1) |
| 17.54 | 5.0560 | 53.5 | (1,0,0) |
| 22.28 | 3.9903 | 2.5 | (1,0,1) |
| 23.52 | 3.7822 | 1.4 | (1,-1,0) |
| 27.28 | 3.2688 | 59.1 | (1,-1,1) |
| 27.45 | 3.2488 | 1.3 | (0,0,2) |
| 29.66 | 3.0116 | 52.1 | (1,1,1) |
| 32.77 | 2.7332 | 31.7 | (1,0,2) |
| 35.51 | 2.5280 | 100.0 | (2,0,0) |
| 36.46 | 2.4644 | 78.8 | (1,-1,2) |
| 38.06 | 2.3641 | 13.0 | (2,-1,0) |
| 38.20 | 2.3560 | 9.8 | (2,0,1) |
| 38.33 | 2.3485 | 63.9 | (1,1,2) |
| 40.61 | 2.2216 | 2.1 | (2,-1,1) |
| 41.61 | 2.1705 | 9.0 | (2,1,0) |
| 41.70 | 2.1659 | 16.3 | (0,0,3) |
| 43.98 | 2.0587 | 1.3 | (2,1,1) |
| 45.56 | 1.9909 | 8.1 | (1,0,3) |
| 47.57 | 1.9115 | 7.3 | (2,-1,2) |
| 48.12 | 1.8911 | 17.9 | (2,-2,0) |
| 50.25 | 1.8158 | 3.4 | (2,-2,1) |
| 50.57 | 1.8048 | 7.1 | (2,1,2) |
| 53.96 | 1.6994 | 12.8 | (2,2,0) |
| 54.44 | 1.6853 | 2.6 | (3,0,0) |
Energy Properties
Formation Energy/atom
-1.01991
eV/atom
Energy/atom
-4.68046
eV/atom
Energy above Hull
0.7474
eV/atom
Uncorrected Energy
-4.3751
eV/atom
Volume/atom
18.56
ų
c/a Ratio
1.2778
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1154
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rb · 0.444
Element Family
Alkali-AlkEarth
Solute Fraction
0.556
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
61.159%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2421
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-645300
Reference Citation
The crystal structure and related material properties of Rb4CO4 were obtained from the Materials Project database (MP-ID: mp-645300, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Rb4CO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08491728
_cell_length_b 5.08491728
_cell_length_c 6.49755500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.11393257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4CO4
_chemical_formula_sum 'Rb4 C1 O4'
_cell_volume 167.04768509
_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 0.99261900 0.00738100 0.70691600 1.0
Rb Rb1 1 0.99906700 0.50455700 0.00000000 1.0
Rb Rb2 1 0.49544300 0.00093300 0.00000000 1.0
Rb Rb3 1 0.99261900 0.00738100 0.29308400 1.0
C C4 1 0.41508500 0.58491500 0.50000000 1.0
O O5 1 0.51703600 0.48296400 0.69337800 1.0
O O6 1 0.13619200 0.52283700 0.50000000 1.0
O O7 1 0.47716300 0.86380800 0.50000000 1.0
O O8 1 0.51703600 0.48296400 0.30662200 1.0
