ReN2
Traditional Materials TRAMP-ID: mp-1019077 · Space group: P2_1/m (#11)
Basic Information
Formula
ReN2
MP-ID
mp-1019077
Elements
2
Sites
6
Density
12.5370
g/cm³
Volume
56.75
ų
Cell a
4.2242
Å
Cell b
2.8681
Å
Cell c
5.1921
Å
α Angle
90.00
°
β Angle
64.44
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 18.95 | 4.6839 | 7.3 | (0,0,1) |
| 22.86 | 3.8897 | 8.2 | (1,0,1) |
| 23.34 | 3.8107 | 100.0 | (1,0,0) |
| 35.28 | 2.5442 | 22.2 | (1,0,2) |
| 36.74 | 2.4460 | 51.8 | (0,1,1) |
| 38.44 | 2.3420 | 32.6 | (0,0,2) |
| 39.02 | 2.3084 | 70.1 | (1,1,1) |
| 42.83 | 2.1113 | 2.5 | (2,0,1) |
| 46.71 | 1.9448 | 13.7 | (2,0,2) |
| 47.73 | 1.9054 | 14.8 | (2,0,0) |
| 47.79 | 1.9033 | 8.1 | (1,1,2) |
| 48.55 | 1.8753 | 33.0 | (1,1,-1) |
| 50.30 | 1.8140 | 5.7 | (0,1,2) |
| 52.92 | 1.7302 | 5.7 | (1,0,3) |
| 53.92 | 1.7003 | 23.2 | (2,1,1) |
| 54.09 | 1.6955 | 11.5 | (1,0,-2) |
| 57.23 | 1.6097 | 5.8 | (2,1,2) |
| 58.01 | 1.5899 | 5.0 | (2,0,3) |
| 59.18 | 1.5613 | 3.2 | (0,0,3) |
| 62.71 | 1.4815 | 11.7 | (1,1,3) |
| 63.77 | 1.4595 | 2.1 | (1,1,-2) |
| 65.04 | 1.4341 | 8.6 | (0,2,0) |
| 66.96 | 1.3975 | 5.1 | (3,0,2) |
| 67.34 | 1.3906 | 5.6 | (2,1,3) |
Energy Properties
Formation Energy/atom
0.12613
eV/atom
Energy/atom
-23.42991
eV/atom
Energy above Hull
0.1657
eV/atom
Uncorrected Energy
-23.4299
eV/atom
Volume/atom
9.46
ų
c/a Ratio
1.2292
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
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
0.592
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019077
Reference Citation
The crystal structure and related material properties of ReN2 were obtained from the Materials Project database (MP-ID: mp-1019077, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ReN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22417360
_cell_length_b 2.86810934
_cell_length_c 5.19211966
_cell_angle_alpha 90.00000000
_cell_angle_beta 64.43841543
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re2 N4'
_cell_volume 56.74759252
_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 0.01049534 0.75000000 0.28425291 1.0
Re Re1 1 0.98950466 0.25000000 0.71574709 1.0
N N2 1 0.35980975 0.25000000 0.29604879 1.0
N N3 1 0.64019025 0.75000000 0.70395121 1.0
N N4 1 0.72013852 0.25000000 0.16995470 1.0
N N5 1 0.27986148 0.75000000 0.83004530 1.0
