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Re3N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974435 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula
Re3N
MP-ID
mp-974435
Elements
2
Sites
4
Density
19.2841
g/cm³
Volume
49.31
ų
Cell a
2.8223
Å
Cell b
2.8223
Å
Cell c
7.1481
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
Yes
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)
2θd (Å)Ihkl
12.38 7.1481 11.1 (0,0,0,1)
24.91 3.5741 7.9 (0,0,0,2)
36.77 2.4442 32.3 (0,1,-1,0)
36.77 2.4442 64.6 (1,0,-1,0)
37.76 2.3827 66.1 (0,0,0,3)
38.94 2.3127 17.0 (0,1,-1,1)
38.94 2.3127 68.0 (1,0,-1,1)
38.94 2.3127 17.0 (1,0,-1,-1)
44.93 2.0175 33.3 (0,1,-1,2)
44.93 2.0175 33.3 (1,0,-1,2)
44.93 2.0175 100.0 (1,-1,0,2)
44.93 2.0175 33.3 (1,0,-1,-2)
51.11 1.7870 11.2 (0,0,0,4)
53.72 1.7061 7.5 (0,1,-1,3)
53.72 1.7061 7.5 (1,0,-1,3)
53.72 1.7061 14.9 (1,-1,0,3)
53.72 1.7061 7.5 (0,1,-1,-3)
53.72 1.7061 7.5 (1,0,-1,-3)
64.61 1.4426 1.8 (0,1,-1,4)
64.61 1.4426 1.8 (1,0,-1,4)
64.61 1.4426 1.8 (1,-1,0,-4)
64.61 1.4426 1.8 (1,-1,0,4)
64.61 1.4426 3.5 (1,0,-1,-4)
65.26 1.4296 2.3 (0,0,0,5)
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Energy Properties

Formation Energy/atom
-0.08897
eV/atom
Energy/atom
-41.67912
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.6791
eV/atom
Volume/atom
12.33
ų
c/a Ratio
2.5327

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
388.181
GPa
GVRH
212.936
GPa
Young's Modulus E
540.059
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.823
Vickers Hardness Est.
19.800
GPa
Ductility
Brittle
Anisotropy
0.105
Lame λ
246.224
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Re · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1050
Homogeneous Poisson ν
0.2680
Debye Temperature
476.3
K
Sound Velocity
3,697.1
m/s
Homogeneity
0.2680

Related Tasks

Related computation task IDs (5)
aaaciotw aaadryyj aaaekxxr aaaeuqsb aaafdjil

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974435
Reference Citation

The crystal structure and related material properties of Re3N were obtained from the Materials Project database (MP-ID: mp-974435, 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
Raw CIF Data 
# generated using pymatgen
data_Re3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82227972
_cell_length_b   2.82228060
_cell_length_c   7.14810755
_cell_angle_alpha   89.99997758
_cell_angle_beta   89.99998951
_cell_angle_gamma   119.99999945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3N
_chemical_formula_sum   'Re3 N1'
_cell_volume   49.30851893
_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  0.33333397  0.66666783  0.19888013  1.0
  Re  Re1  1  0.33333393  0.66666760  0.80111974  1.0
  Re  Re2  1  0.66666973  0.33333330  0.50000026  1.0
  N  N3  1  0.66666637  0.33333527  0.99999986  1.0
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