Basic Information
Formula
ReN2
MP-ID
mp-1008798
Elements
2
Sites
3
Density
12.3473
g/cm³
Volume
28.81
ų
Cell a
2.9077
Å
Cell b
2.9077
Å
Cell c
3.9346
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.60 | 3.9346 | 68.5 | (0,0,0,1) |
| 35.65 | 2.5182 | 66.8 | (1,0,-1,0) |
| 42.63 | 2.1210 | 100.0 | (1,0,-1,1) |
| 46.14 | 1.9673 | 10.7 | (0,0,0,2) |
| 59.64 | 1.5503 | 37.5 | (1,0,-1,2) |
| 64.05 | 1.4539 | 5.8 | (1,1,-2,0) |
| 64.05 | 1.4539 | 11.6 | (2,-1,-1,0) |
| 68.85 | 1.3638 | 20.8 | (2,-1,-1,1) |
| 72.00 | 1.3115 | 4.1 | (0,0,0,3) |
| 75.51 | 1.2591 | 8.1 | (2,0,-2,0) |
| 80.01 | 1.1992 | 10.7 | (2,0,-2,1) |
| 80.01 | 1.1992 | 5.3 | (2,-2,0,1) |
| 82.50 | 1.1692 | 12.7 | (2,-1,-1,2) |
| 83.02 | 1.1632 | 12.8 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
0.19998
eV/atom
Energy/atom
-23.35606
eV/atom
Energy above Hull
0.2395
eV/atom
Uncorrected Energy
-9.3152
eV/atom
Volume/atom
9.60
ų
c/a Ratio
1.3531
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0038
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų
Elastic Properties
KVRH
332.601
GPa
GVRH
140.635
GPa
Young's Modulus E
369.786
GPa
Poisson Ratio ν
0.315
Pugh Ratio K/G
2.365
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.504
Lame λ
238.844
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.543
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008798
Reference Citation
The crystal structure and related material properties of ReN2 were obtained from the Materials Project database (MP-ID: mp-1008798, 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_ReN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90774385
_cell_length_b 2.90774385
_cell_length_c 3.93455500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re1 N2'
_cell_volume 28.80968827
_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
Re Re0 1 0.66666700 0.33333300 0.50000000 1.0
N N1 1 0.00000000 0.00000000 0.82812000 1.0
N N2 1 0.00000000 0.00000000 0.17188000 1.0
