Rb4N4O3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674708 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Rb4N4O3

MP-ID

mp-674708

Elements

Sites

Density

2.6761

g/cm³

Volume

276.68

Å³

Cell a

4.1207

Cell b

4.2651

Cell c

16.3954

α Angle

95.97

β Angle

89.80

γ Angle

105.05

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.42	16.3016	1.1	(0,0,1)
16.31	5.4339	3.2	(0,0,3)
21.70	4.0954	100.0	(0,1,0)
21.80	4.0761	1.1	(0,1,-1)
21.81	4.0754	47.3	(0,0,4)
22.35	3.9782	52.4	(1,0,0)
22.88	3.8868	1.6	(1,0,-1)
22.95	3.8754	1.7	(0,1,1)
23.14	3.8432	1.5	(1,0,1)
25.15	3.5411	2.5	(1,0,2)
25.36	3.5121	1.8	(0,1,2)
25.81	3.4524	4.6	(0,1,-3)
26.87	3.3184	59.5	(1,-1,0)
27.07	3.2946	4.5	(1,-1,1)
27.35	3.2603	3.8	(0,0,5)
27.46	3.2481	2.2	(1,0,-3)
27.79	3.2106	3.7	(1,-1,-1)
28.12	3.1731	1.9	(1,0,3)
28.36	3.1469	2.3	(1,-1,2)
28.66	3.1146	3.3	(0,1,3)
29.22	3.0565	47.8	(0,1,-4)
29.73	3.0049	2.9	(1,-1,-2)
30.63	2.9191	2.7	(1,-1,3)
31.03	2.8823	68.4	(1,0,-4)

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Energy Properties

Formation Energy/atom

0.02173

eV/atom

Energy/atom

-4.71637

eV/atom

Energy above Hull

0.9413

eV/atom

Uncorrected Energy

-4.5290

eV/atom

Volume/atom

25.15

Å³

c/a Ratio

3.9788

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0753

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.364

Element Family

Alkali-AlkEarth

Solute Fraction

0.636

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

62.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1612

smaller = more stable mixing

VEC

3.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.209

Family

Rb-rich Multi-Component

Matrix Element

Rb · 0.364

Related Tasks

Related computation task IDs (3)

aaacbxxn aaadeddy aaaduneb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674708

Reference Citation

The crystal structure and related material properties of Rb4N4O3 were obtained from the Materials Project database (MP-ID: mp-674708, 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_Rb4N4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12071400
_cell_length_b   4.26512395
_cell_length_c   16.39536504
_cell_angle_alpha   95.96841417
_cell_angle_beta   89.80227678
_cell_angle_gamma   105.04723061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4N4O3
_chemical_formula_sum   'Rb4 N4 O3'
_cell_volume   276.68259656
_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  0.51872800  0.50536200  0.88837700  1.0
  Rb  Rb1  1  0.51962900  0.55947900  0.63164500  1.0
  Rb  Rb2  1  0.50902000  0.51210100  0.10643200  1.0
  Rb  Rb3  1  0.54385200  0.61784600  0.37587300  1.0
  N  N4  1  0.89339000  0.13971700  0.72588100  1.0
  N  N5  1  0.88298200  0.14013900  0.26696400  1.0
  N  N6  1  0.09013800  0.93526100  0.99707100  1.0
  N  N7  1  0.04271800  0.14645300  0.47312000  1.0
  O  O8  1  0.00829800  0.43590700  0.75542800  1.0
  O  O9  1  0.97958000  0.40696300  0.50476400  1.0
  O  O10  1  0.01166700  0.40877400  0.23944500  1.0

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