Basic Information
Formula
Re2N
MP-ID
mp-1018948
Elements
2
Sites
6
Density
18.5437
g/cm³
Volume
69.21
ų
Cell a
2.8505
Å
Cell b
2.8505
Å
Cell c
9.8348
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.04 | 4.9174 | 31.8 | (0,0,0,2) |
| 36.39 | 2.4686 | 38.0 | (0,1,-1,0) |
| 36.39 | 2.4686 | 38.0 | (1,0,-1,0) |
| 36.39 | 2.4686 | 38.0 | (1,-1,0,0) |
| 36.55 | 2.4587 | 100.0 | (0,0,0,4) |
| 37.56 | 2.3944 | 65.3 | (0,1,-1,1) |
| 37.56 | 2.3944 | 65.3 | (1,0,-1,1) |
| 37.56 | 2.3944 | 65.3 | (1,-1,0,1) |
| 40.90 | 2.2062 | 2.2 | (0,1,-1,2) |
| 40.90 | 2.2062 | 2.2 | (1,0,-1,2) |
| 40.90 | 2.2062 | 2.2 | (1,-1,0,2) |
| 46.02 | 1.9720 | 99.0 | (0,1,-1,3) |
| 46.02 | 1.9720 | 99.0 | (1,0,-1,3) |
| 46.02 | 1.9720 | 99.0 | (1,-1,0,3) |
| 52.53 | 1.7421 | 18.2 | (0,1,-1,4) |
| 52.53 | 1.7421 | 18.2 | (1,0,-1,4) |
| 52.53 | 1.7421 | 18.2 | (1,-1,0,4) |
| 56.11 | 1.6391 | 20.2 | (0,0,0,6) |
| 60.15 | 1.5384 | 2.0 | (0,1,-1,5) |
| 60.15 | 1.5384 | 2.0 | (1,0,-1,5) |
| 60.15 | 1.5384 | 2.0 | (1,-1,0,5) |
| 65.49 | 1.4253 | 27.4 | (1,1,-2,0) |
| 65.49 | 1.4253 | 27.4 | (1,-2,1,0) |
| 65.49 | 1.4253 | 27.4 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.02510
eV/atom
Energy/atom
-38.00842
eV/atom
Energy above Hull
0.0540
eV/atom
Uncorrected Energy
-38.0084
eV/atom
Volume/atom
11.53
ų
c/a Ratio
3.4502
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
387.147
GPa
GVRH
182.404
GPa
Young's Modulus E
472.937
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.122
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.182
Lame λ
265.544
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Binary Alloy
Matrix Element
Re · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018948
Reference Citation
The crystal structure and related material properties of Re2N were obtained from the Materials Project database (MP-ID: mp-1018948, 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_Re2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85052394
_cell_length_b 2.85052514
_cell_length_c 9.83476259
_cell_angle_alpha 89.99999950
_cell_angle_beta 89.99999919
_cell_angle_gamma 119.99994151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re2N
_chemical_formula_sum 'Re4 N2'
_cell_volume 69.20609371
_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
Re Re0 1 0.33333136 0.66666350 0.39449921 1.0
Re Re1 1 0.66666865 0.33333649 0.60549421 1.0
Re Re2 1 0.66666863 0.33333656 0.89450276 1.0
Re Re3 1 0.33333136 0.66666345 0.10549285 1.0
N N4 1 0.33333704 0.66667420 0.75000571 1.0
N N5 1 0.66666296 0.33332581 0.25000525 1.0
