Basic Information
Formula
YReN3
MP-ID
mp-989647
Elements
3
Sites
20
Density
9.0994
g/cm³
Volume
231.49
ų
Cell a
5.3829
Å
Cell b
5.5956
Å
Cell c
7.6855
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 22.93 | 3.8793 | 22.3 | (1,1,0) |
| 23.15 | 3.8428 | 9.6 | (0,0,2) |
| 25.72 | 3.4632 | 3.2 | (1,1,1) |
| 31.99 | 2.7978 | 23.9 | (0,2,0) |
| 32.80 | 2.7301 | 100.0 | (1,1,2) |
| 33.29 | 2.6915 | 24.9 | (2,0,0) |
| 34.10 | 2.6290 | 2.1 | (0,2,1) |
| 39.86 | 2.2618 | 3.5 | (0,2,2) |
| 40.94 | 2.2045 | 2.1 | (2,0,2) |
| 42.28 | 2.1378 | 1.2 | (1,1,3) |
| 46.84 | 1.9397 | 21.2 | (2,2,0) |
| 47.31 | 1.9214 | 12.3 | (0,0,4) |
| 48.16 | 1.8894 | 1.3 | (0,2,3) |
| 48.40 | 1.8807 | 2.0 | (2,2,1) |
| 51.88 | 1.7624 | 5.6 | (1,3,0) |
| 52.87 | 1.7316 | 6.6 | (2,2,2) |
| 53.20 | 1.7218 | 4.9 | (1,1,4) |
| 53.33 | 1.7178 | 2.8 | (1,3,1) |
| 53.64 | 1.7086 | 2.3 | (3,1,0) |
| 57.53 | 1.6020 | 14.9 | (1,3,2) |
| 58.25 | 1.5839 | 9.6 | (0,2,4) |
| 59.07 | 1.5638 | 10.6 | (2,0,4) |
| 59.18 | 1.5613 | 20.9 | (3,1,2) |
| 64.14 | 1.4520 | 1.4 | (1,3,3) |
Energy Properties
Formation Energy/atom
-0.87788
eV/atom
Energy/atom
-20.89997
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9000
eV/atom
Volume/atom
11.57
ų
c/a Ratio
1.4278
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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-989647
Reference Citation
The crystal structure and related material properties of YReN3 were obtained from the Materials Project database (MP-ID: mp-989647, 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 5.38294490
_cell_length_b 5.59557393
_cell_length_c 7.68551211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YReN3
_chemical_formula_sum 'Y4 Re4 N12'
_cell_volume 231.49274445
_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 0.48815201 0.43956486 0.25000000 1.0
Y Y1 1 0.01184799 0.93956486 0.25000000 1.0
Y Y2 1 0.51184799 0.56043514 0.75000000 1.0
Y Y3 1 0.98815201 0.06043514 0.75000000 1.0
Re Re4 1 0.50000000 0.00000000 0.50000000 1.0
Re Re5 1 0.00000000 0.50000000 0.00000000 1.0
Re Re6 1 0.00000000 0.50000000 0.50000000 1.0
Re Re7 1 0.50000000 0.00000000 0.00000000 1.0
N N8 1 0.69971258 0.29735802 0.54388959 1.0
N N9 1 0.30028742 0.70264198 0.04388959 1.0
N N10 1 0.19971258 0.20264198 0.04388959 1.0
N N11 1 0.41792732 0.98236841 0.75000000 1.0
N N12 1 0.91792732 0.51763159 0.25000000 1.0
N N13 1 0.30028742 0.70264198 0.45611041 1.0
N N14 1 0.80028742 0.79735802 0.95611041 1.0
N N15 1 0.69971258 0.29735802 0.95611041 1.0
N N16 1 0.80028742 0.79735802 0.54388959 1.0
N N17 1 0.08207268 0.48236841 0.75000000 1.0
N N18 1 0.19971258 0.20264198 0.45611041 1.0
N N19 1 0.58207268 0.01763159 0.25000000 1.0
