Rb4NO

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-974591 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Rb4NO

MP-ID

mp-974591

Elements

Sites

Density

3.5644

g/cm³

Volume

173.25

Å³

Cell a

4.9715

Cell b

4.9715

Cell c

7.0097

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
21.92	4.0551	2.9	(1,0,1)
25.34	3.5154	90.1	(1,1,0)
25.41	3.5049	44.5	(0,0,2)
36.14	2.4857	50.4	(2,0,0)
36.19	2.4820	100.0	(1,1,2)
44.69	2.0276	38.8	(2,0,2)
52.03	1.7577	16.9	(2,2,0)
52.20	1.7524	8.2	(0,0,4)
58.73	1.5721	17.5	(3,1,0)
58.77	1.5712	17.4	(2,2,2)
58.88	1.5684	17.1	(1,1,4)
65.02	1.4344	33.8	(3,1,2)
65.13	1.4323	16.6	(2,0,4)
76.67	1.2429	5.3	(4,0,0)
76.81	1.2410	10.3	(2,2,4)
82.28	1.1718	3.5	(3,3,0)
82.31	1.1714	6.9	(4,0,2)
82.41	1.1702	13.6	(3,1,4)
82.58	1.1683	1.7	(0,0,6)
87.81	1.1117	7.6	(4,2,0)
87.85	1.1113	7.6	(3,3,2)
88.11	1.1087	7.3	(1,1,6)

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Energy Properties

Formation Energy/atom

-0.17329

eV/atom

Energy/atom

-3.04135

eV/atom

Energy above Hull

0.5089

eV/atom

Uncorrected Energy

-2.9269

eV/atom

Volume/atom

28.87

Å³

c/a Ratio

1.4100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1466

smaller = more stable mixing

VEC

2.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.386

Family

Interstitial Alloy

Matrix Element

Rb · 0.667

Related Tasks

Related computation task IDs (5)

aaadokui aaadvryp aaaeacjf aaaespin aaafbmdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974591

Reference Citation

The crystal structure and related material properties of Rb4NO were obtained from the Materials Project database (MP-ID: mp-974591, 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_Rb4NO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97146600
_cell_length_b   4.97146600
_cell_length_c   7.00969200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4NO
_chemical_formula_sum   'Rb4 N1 O1'
_cell_volume   173.24786170
_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  0.00000000  0.50000000  0.25509200  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.74490800  1.0
  Rb  Rb2  1  0.00000000  0.50000000  0.74490800  1.0
  Rb  Rb3  1  0.50000000  0.00000000  0.25509200  1.0
  N  N4  1  0.50000000  0.50000000  0.00000000  1.0
  O  O5  1  0.00000000  0.00000000  0.50000000  1.0

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