YReN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989611 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

YReN3

MP-ID

mp-989611

Elements

Sites

Density

8.8948

g/cm³

Volume

118.41

Å³

Cell a

5.4711

Cell b

5.4711

Cell c

5.4711

α Angle

61.00

β Angle

61.00

γ Angle

61.00

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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 21)

2θ	d (Å)	I	hkl
22.82	3.8971	37.5	(1,1,0)
32.24	2.7768	99.6	(1,0,-1)
32.74	2.7349	100.0	(2,1,1)
39.86	2.2614	3.7	(2,0,0)
46.61	1.9485	48.5	(2,2,0)
52.16	1.7535	7.9	(2,1,-1)
52.85	1.7323	8.9	(3,2,1)
57.48	1.6032	22.9	(2,-1,-1)
57.81	1.5950	41.2	(3,1,0)
58.77	1.5712	19.1	(3,3,2)
67.46	1.3884	14.2	(2,0,-2)
68.63	1.3675	14.7	(4,2,2)
72.24	1.3079	3.6	(3,0,-1)
72.81	1.2990	2.4	(4,1,1)
73.94	1.2818	1.5	(4,3,3)
77.03	1.2380	11.1	(3,2,-1)
77.03	1.2380	5.6	(3,-1,2)
77.87	1.2268	17.3	(4,3,1)
81.87	1.1766	1.8	(4,2,0)
85.97	1.1307	7.2	(4,0,0)
88.15	1.1083	2.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.84541

eV/atom

Energy/atom

-20.86751

eV/atom

Energy above Hull

0.0325

eV/atom

Uncorrected Energy

-9.4231

eV/atom

Volume/atom

11.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7563

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.825

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.553

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadegov aaadofiv aaadvuxa aaaeqcfh aaafbasc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989611

Reference Citation

The crystal structure and related material properties of YReN3 were obtained from the Materials Project database (MP-ID: mp-989611, 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_YReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47111706
_cell_length_b   5.47111706
_cell_length_c   5.47111716
_cell_angle_alpha   60.99983681
_cell_angle_beta   60.99983681
_cell_angle_gamma   60.99983482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YReN3
_chemical_formula_sum   'Y2 Re2 N6'
_cell_volume   118.40917513
_cell_formula_units_Z   2
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
  Y  Y0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.75000000  0.75000000  0.75000000  1.0
  Re  Re2  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.25000000  0.67396600  0.82603400  1.0
  N  N5  1  0.67396600  0.82603400  0.25000000  1.0
  N  N6  1  0.17396600  0.75000000  0.32603400  1.0
  N  N7  1  0.32603400  0.17396600  0.75000000  1.0
  N  N8  1  0.75000000  0.32603400  0.17396600  1.0
  N  N9  1  0.82603400  0.25000000  0.67396600  1.0

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