YReN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989628 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

YReN3

MP-ID

mp-989628

Elements

Sites

Density

6.6182

g/cm³

Volume

318.28

Å³

Cell a

7.4363

Cell b

7.4363

Cell c

6.3348

α Angle

72.54

β Angle

72.54

γ Angle

81.91

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
12.50	7.0828	1.5	(1,0,0)
16.88	5.2512	1.4	(1,0,1)
17.21	5.1538	11.5	(1,1,0)
18.20	4.8744	9.9	(1,-1,0)
22.28	3.9910	2.5	(1,0,-1)
23.82	3.7352	25.6	(1,-1,1)
25.15	3.5414	22.4	(2,0,0)
25.63	3.4751	100.0	(2,0,1)
25.98	3.4291	10.4	(2,1,1)
27.53	3.2405	34.7	(2,1,0)
28.64	3.1164	7.6	(1,1,2)
29.87	2.9911	2.7	(1,0,2)
30.76	2.9067	42.8	(0,0,2)
31.04	2.8815	6.7	(2,-1,1)
32.79	2.7315	3.7	(2,1,2)
33.01	2.7132	30.1	(2,0,-1)
34.15	2.6256	7.1	(2,0,2)
34.38	2.6086	17.6	(2,-1,-1)
34.81	2.5769	9.7	(2,2,0)
35.97	2.4965	1.7	(1,-1,2)
36.25	2.4778	19.8	(2,2,2)
36.45	2.4649	7.6	(2,1,-1)
36.48	2.4633	2.1	(1,0,-2)
36.88	2.4372	3.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.86905

eV/atom

Energy/atom

-20.89114

eV/atom

Energy above Hull

0.0088

eV/atom

Uncorrected Energy

-9.4467

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

0.8519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0260

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

0.568

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (2)

aaaceipq aaadyvou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989628

Reference Citation

The crystal structure and related material properties of YReN3 were obtained from the Materials Project database (MP-ID: mp-989628, 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_YReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43632244
_cell_length_b   7.43632244
_cell_length_c   6.33476527
_cell_angle_alpha   72.54185260
_cell_angle_beta   72.54185260
_cell_angle_gamma   81.91295632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YReN3
_chemical_formula_sum   'Y4 Re4 N12'
_cell_volume   318.28150220
_cell_formula_units_Z   4
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  0.90561400  0.09438600  0.75000000  1.0
  Y  Y1  1  0.09438600  0.90561400  0.25000000  1.0
  Y  Y2  1  0.71131600  0.28868400  0.25000000  1.0
  Y  Y3  1  0.28868400  0.71131600  0.75000000  1.0
  Re  Re4  1  0.62330700  0.79435200  0.28462100  1.0
  Re  Re5  1  0.20564800  0.37669300  0.21537900  1.0
  Re  Re6  1  0.37669300  0.20564800  0.71537900  1.0
  Re  Re7  1  0.79435200  0.62330700  0.78462100  1.0
  N  N8  1  0.66934200  0.63647600  0.08732700  1.0
  N  N9  1  0.37432100  0.86747200  0.34098200  1.0
  N  N10  1  0.36352400  0.33065800  0.41267300  1.0
  N  N11  1  0.13252800  0.62567900  0.15901800  1.0
  N  N12  1  0.00712100  0.21943400  0.33663200  1.0
  N  N13  1  0.78056600  0.99287900  0.16336800  1.0
  N  N14  1  0.21943400  0.00712100  0.83663200  1.0
  N  N15  1  0.62567900  0.13252800  0.65901800  1.0
  N  N16  1  0.33065800  0.36352400  0.91267300  1.0
  N  N17  1  0.86747200  0.37432100  0.84098200  1.0
  N  N18  1  0.63647600  0.66934200  0.58732700  1.0
  N  N19  1  0.99287900  0.78056600  0.66336800  1.0

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