ReN2
Traditional Materials TRAMP-ID: mp-1019083 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ReN2
MP-ID
mp-1019083
Elements
2
Sites
6
Density
12.3046
g/cm³
Volume
57.82
ų
Cell a
2.9290
Å
Cell b
2.9290
Å
Cell c
7.7821
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.86 | 3.8910 | 65.8 | (0,0,0,2) |
| 35.39 | 2.5366 | 9.5 | (1,0,-1,0) |
| 37.28 | 2.4117 | 100.0 | (1,0,-1,1) |
| 42.54 | 2.1250 | 29.4 | (1,0,-1,2) |
| 46.69 | 1.9455 | 10.2 | (0,0,0,4) |
| 50.31 | 1.8136 | 14.3 | (1,-1,0,3) |
| 50.31 | 1.8136 | 28.7 | (1,0,-1,3) |
| 59.92 | 1.5437 | 10.8 | (1,0,-1,4) |
| 63.53 | 1.4645 | 11.7 | (2,-1,-1,0) |
| 63.53 | 1.4645 | 5.9 | (1,1,-2,0) |
| 68.45 | 1.3706 | 20.8 | (2,-1,-1,2) |
| 71.06 | 1.3266 | 15.5 | (1,0,-1,5) |
| 72.94 | 1.2970 | 3.9 | (0,0,0,6) |
| 76.03 | 1.2518 | 4.3 | (2,-2,0,1) |
| 76.03 | 1.2518 | 8.6 | (2,0,-2,1) |
| 79.48 | 1.2059 | 1.5 | (2,-2,0,2) |
| 79.48 | 1.2059 | 3.0 | (2,0,-2,2) |
| 82.43 | 1.1701 | 12.5 | (2,-1,-1,4) |
| 83.76 | 1.1548 | 1.5 | (1,0,-1,6) |
| 85.16 | 1.1394 | 3.3 | (2,-2,0,3) |
| 85.16 | 1.1394 | 6.5 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.19414
eV/atom
Energy/atom
-23.36190
eV/atom
Energy above Hull
0.2337
eV/atom
Uncorrected Energy
-9.3210
eV/atom
Volume/atom
9.64
ų
c/a Ratio
2.6569
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0092
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.547
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019083
Reference Citation
The crystal structure and related material properties of ReN2 were obtained from the Materials Project database (MP-ID: mp-1019083, 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 2.92902830
_cell_length_b 2.92902830
_cell_length_c 7.78205600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000672
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re2 N4'
_cell_volume 57.81920140
_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 0.66666700 0.33333300 0.25000000 1.0
Re Re1 1 0.33333300 0.66666700 0.75000000 1.0
N N2 1 0.00000000 0.00000000 0.41353200 1.0
N N3 1 0.00000000 0.00000000 0.58646800 1.0
N N4 1 0.00000000 0.00000000 0.91353200 1.0
N N5 1 0.00000000 0.00000000 0.08646800 1.0
