ReN2
传统材料 TRAMP-ID: mp-1019078 · Space group: P2/c (#13)
Basic Information
Formula
ReN2
MP-ID
mp-1019078
Elements
2
Sites
6
Density
12.4470
g/cm³
Volume
57.16
ų
Cell a
2.9572
Å
Cell b
4.2416
Å
Cell c
4.9942
Å
α Angle
65.84
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
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 |
|---|---|---|---|
| 22.98 | 3.8702 | 100.0 | (0,1,0) |
| 30.22 | 2.9572 | 6.0 | (1,0,0) |
| 36.21 | 2.4806 | 47.1 | (1,0,1) |
| 36.68 | 2.4501 | 26.5 | (0,1,2) |
| 38.31 | 2.3498 | 9.5 | (1,1,0) |
| 38.50 | 2.3385 | 65.9 | (1,1,1) |
| 39.55 | 2.2784 | 35.2 | (0,0,2) |
| 46.95 | 1.9351 | 15.2 | (0,2,0) |
| 47.60 | 1.9102 | 17.5 | (0,2,2) |
| 47.75 | 1.9046 | 30.1 | (1,1,-1) |
| 48.24 | 1.8867 | 5.4 | (1,1,2) |
| 50.57 | 1.8049 | 3.3 | (1,0,2) |
| 53.15 | 1.7233 | 23.0 | (1,2,1) |
| 54.45 | 1.6850 | 12.3 | (0,1,-2) |
| 56.86 | 1.6192 | 3.1 | (1,2,0) |
| 57.43 | 1.6046 | 2.6 | (1,2,2) |
| 62.85 | 1.4786 | 5.0 | (2,0,0) |
| 63.55 | 1.4640 | 1.9 | (1,1,-2) |
| 64.21 | 1.4505 | 15.0 | (1,1,3) |
| 66.48 | 1.4064 | 7.1 | (2,0,1) |
| 67.18 | 1.3934 | 7.3 | (0,3,2) |
| 67.72 | 1.3836 | 12.4 | (1,2,-1) |
| 67.85 | 1.3812 | 5.8 | (2,1,0) |
| 67.98 | 1.3789 | 4.9 | (2,1,1) |
Energy Properties
Formation Energy/atom
0.11204
eV/atom
Energy/atom
-23.44400
eV/atom
Energy above Hull
0.1516
eV/atom
Uncorrected Energy
-9.4031
eV/atom
Volume/atom
9.53
ų
c/a Ratio
1.6888
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.602
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019078
Reference Citation
The crystal structure and related material properties of ReN2 were obtained from the Materials Project database (MP-ID: mp-1019078, 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 2.95718000
_cell_length_b 4.24162900
_cell_length_c 4.99414523
_cell_angle_alpha 65.84480937
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re2 N4'
_cell_volume 57.15788180
_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 0.80996400 0.50000000 0.75000000 1.0
Re Re1 1 0.19003600 0.50000000 0.25000000 1.0
N N2 1 0.30179100 0.17665500 0.69168400 1.0
N N3 1 0.30179100 0.82334500 0.80831600 1.0
N N4 1 0.69820900 0.82334500 0.30831600 1.0
N N5 1 0.69820900 0.17665500 0.19168400 1.0
