Basic Information
Formula
YReN3
MP-ID
mp-998367
Elements
3
Sites
5
Density
8.5736
g/cm³
Volume
61.42
ų
Cell a
3.9383
Å
Cell b
3.9506
Å
Cell c
3.9506
Å
α Angle
89.71
°
β Angle
89.06
°
γ Angle
88.10
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.51 | 3.9500 | 41.8 | (0,0,1) |
| 22.52 | 3.9484 | 45.4 | (0,1,0) |
| 22.59 | 3.9356 | 59.9 | (1,0,0) |
| 31.56 | 2.8345 | 90.6 | (1,1,0) |
| 31.84 | 2.8108 | 92.5 | (1,0,1) |
| 31.98 | 2.7989 | 97.8 | (0,1,1) |
| 32.13 | 2.7861 | 100.0 | (0,1,-1) |
| 32.37 | 2.7657 | 94.8 | (1,0,-1) |
| 32.65 | 2.7425 | 94.6 | (1,-1,0) |
| 38.83 | 2.3194 | 11.7 | (1,1,1) |
| 39.40 | 2.2868 | 7.1 | (1,1,-1) |
| 39.86 | 2.2614 | 4.2 | (1,-1,1) |
| 40.18 | 2.2443 | 2.7 | (1,-1,-1) |
| 45.95 | 1.9750 | 52.0 | (0,0,2) |
| 45.97 | 1.9742 | 49.5 | (0,2,0) |
| 46.13 | 1.9678 | 40.1 | (2,0,0) |
| 51.07 | 1.7884 | 12.2 | (1,2,0) |
| 51.18 | 1.7849 | 15.8 | (2,1,0) |
| 51.43 | 1.7768 | 9.0 | (1,0,2) |
| 51.55 | 1.7728 | 13.7 | (2,0,1) |
| 51.65 | 1.7696 | 6.5 | (0,1,2) |
| 51.67 | 1.7692 | 7.5 | (0,2,1) |
| 51.86 | 1.7631 | 4.4 | (0,1,-2) |
| 51.87 | 1.7627 | 5.5 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-0.75220
eV/atom
Energy/atom
-20.77429
eV/atom
Energy above Hull
0.1257
eV/atom
Uncorrected Energy
-9.3298
eV/atom
Volume/atom
12.28
ų
c/a Ratio
1.0031
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
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
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998367
Reference Citation
The crystal structure and related material properties of YReN3 were obtained from the Materials Project database (MP-ID: mp-998367, 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 3.93828200
_cell_length_b 3.95056680
_cell_length_c 3.95057015
_cell_angle_alpha 89.70689621
_cell_angle_beta 89.06256047
_cell_angle_gamma 88.10488658
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReN3
_chemical_formula_sum 'Y1 Re1 N3'
_cell_volume 61.42224830
_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
Y Y0 1 0.93452400 0.95960000 0.98080800 1.0
Re Re1 1 0.52120400 0.50248900 0.50283400 1.0
N N2 1 0.53671200 0.50764400 0.00448600 1.0
N N3 1 0.02931500 0.51389600 0.50757100 1.0
N N4 1 0.53900300 0.00636600 0.50526800 1.0
