RbCrN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029828 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

RbCrN2

MP-ID

mp-1029828

Elements

Sites

Density

4.0541

g/cm³

Volume

542.22

Å³

Cell a

5.7659

Cell b

8.1548

Cell c

11.5318

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
31.02	2.8831	100.0	(1,2,2)
31.02	2.8830	24.9	(2,0,0)
31.02	2.8830	25.1	(0,0,4)
36.55	2.4587	2.1	(1,3,0)
36.55	2.4587	2.1	(0,3,2)
36.55	2.4586	4.2	(2,1,2)
36.55	2.4586	4.3	(1,1,4)
44.44	2.0387	6.0	(0,4,0)
44.44	2.0386	11.9	(2,0,4)
55.18	1.6646	8.9	(2,4,0)
55.18	1.6646	9.0	(0,4,4)
55.18	1.6645	17.7	(3,2,2)
55.18	1.6645	18.0	(1,2,6)
64.66	1.4415	14.3	(2,4,4)
64.66	1.4415	3.5	(4,0,0)
64.66	1.4415	3.6	(0,0,8)
73.44	1.2894	7.4	(1,6,2)
73.44	1.2893	7.3	(3,2,6)
73.44	1.2893	3.6	(4,0,4)
73.44	1.2893	3.7	(2,0,8)
81.84	1.1770	2.0	(4,4,0)
81.84	1.1770	2.1	(0,4,8)

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Energy Properties

Formation Energy/atom

-0.64715

eV/atom

Energy/atom

-7.47469

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.2942

eV/atom

Volume/atom

16.94

Å³

c/a Ratio

2.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.932%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9477

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (2)

aaacgpsl aaadajop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029828

Reference Citation

The crystal structure and related material properties of RbCrN2 were obtained from the Materials Project database (MP-ID: mp-1029828, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_RbCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76594100
_cell_length_b   8.15476400
_cell_length_c   11.53180200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCrN2
_chemical_formula_sum   'Rb8 Cr8 N16'
_cell_volume   542.22403955
_cell_formula_units_Z   8
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  0.12524300  0.00000000  1.0
  Rb  Rb1  1  0.25000000  0.87475700  0.50000000  1.0
  Rb  Rb2  1  0.25000000  0.87475700  0.00000000  1.0
  Rb  Rb3  1  0.75000000  0.12524300  0.50000000  1.0
  Rb  Rb4  1  0.73867400  0.37502300  0.25000000  1.0
  Rb  Rb5  1  0.23867400  0.62497700  0.25000000  1.0
  Rb  Rb6  1  0.26132600  0.62497700  0.75000000  1.0
  Rb  Rb7  1  0.76132600  0.37502300  0.75000000  1.0
  Cr  Cr8  1  0.25000000  0.37493100  0.00000000  1.0
  Cr  Cr9  1  0.75000000  0.62506900  0.50000000  1.0
  Cr  Cr10  1  0.75000000  0.62506900  0.00000000  1.0
  Cr  Cr11  1  0.25000000  0.37493100  0.50000000  1.0
  Cr  Cr12  1  0.24165100  0.12494700  0.25000000  1.0
  Cr  Cr13  1  0.74165100  0.87505300  0.25000000  1.0
  Cr  Cr14  1  0.75834900  0.87505300  0.75000000  1.0
  Cr  Cr15  1  0.25834900  0.12494700  0.75000000  1.0
  N  N16  1  0.98540200  0.00606400  0.25000000  1.0
  N  N17  1  0.48540200  0.99393600  0.25000000  1.0
  N  N18  1  0.01459800  0.99393600  0.75000000  1.0
  N  N19  1  0.51459800  0.00606400  0.75000000  1.0
  N  N20  1  0.24822200  0.24975300  0.37502300  1.0
  N  N21  1  0.74822200  0.75024700  0.12497700  1.0
  N  N22  1  0.75177800  0.75024700  0.87502300  1.0
  N  N23  1  0.25177800  0.24975300  0.62497700  1.0
  N  N24  1  0.75177800  0.75024700  0.62497700  1.0
  N  N25  1  0.25177800  0.24975300  0.87502300  1.0
  N  N26  1  0.24822200  0.24975300  0.12497700  1.0
  N  N27  1  0.74822200  0.75024700  0.37502300  1.0
  N  N28  1  0.50000000  0.50000000  0.50000000  1.0
  N  N29  1  0.00000000  0.50000000  0.00000000  1.0
  N  N30  1  0.50000000  0.50000000  0.00000000  1.0
  N  N31  1  0.00000000  0.50000000  0.50000000  1.0

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