Basic Information
Formula
U2N3
MP-ID
mp-973
Elements
2
Sites
5
Density
12.5713
g/cm³
Volume
68.43
ų
Cell a
3.7100
Å
Cell b
3.7100
Å
Cell c
5.7410
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 27.77 | 3.2129 | 13.1 | (1,-1,0,0) |
| 27.77 | 3.2129 | 26.3 | (1,0,-1,0) |
| 31.16 | 2.8705 | 37.8 | (0,0,0,2) |
| 31.92 | 2.8037 | 50.0 | (1,-1,0,1) |
| 31.92 | 2.8037 | 100.0 | (1,0,-1,1) |
| 42.22 | 2.1406 | 10.6 | (1,-1,0,2) |
| 42.22 | 2.1406 | 21.2 | (1,0,-1,2) |
| 49.11 | 1.8550 | 26.5 | (2,-1,-1,0) |
| 49.11 | 1.8550 | 13.2 | (1,1,-2,0) |
| 55.92 | 1.6441 | 35.9 | (1,0,-1,3) |
| 57.36 | 1.6065 | 1.8 | (2,-2,0,0) |
| 57.36 | 1.6065 | 3.7 | (2,0,-2,0) |
| 59.32 | 1.5580 | 25.7 | (2,-1,-1,2) |
| 59.32 | 1.5580 | 12.9 | (1,1,-2,2) |
| 59.78 | 1.5470 | 9.0 | (2,-2,0,1) |
| 59.78 | 1.5470 | 18.1 | (2,0,-2,1) |
| 64.98 | 1.4353 | 4.7 | (0,0,0,4) |
| 66.72 | 1.4019 | 2.8 | (2,-2,0,2) |
| 66.72 | 1.4019 | 5.5 | (2,0,-2,2) |
| 72.07 | 1.3105 | 5.7 | (1,0,-1,4) |
| 77.59 | 1.2304 | 4.9 | (2,-2,0,3) |
| 77.59 | 1.2304 | 9.7 | (2,0,-2,3) |
| 78.81 | 1.2144 | 1.5 | (3,-2,-1,0) |
| 78.81 | 1.2144 | 1.5 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-1.71984
eV/atom
Energy/atom
-39.17391
eV/atom
Energy above Hull
0.0272
eV/atom
Uncorrected Energy
-39.1739
eV/atom
Volume/atom
13.69
ų
c/a Ratio
1.5475
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.043840
μB/ų
Elastic Properties
KVRH
198.589
GPa
GVRH
92.753
GPa
Young's Modulus E
240.774
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.141
Vickers Hardness Est.
8.617
GPa
Ductility
Brittle
Anisotropy
0.568
Lame λ
136.754
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5680
Homogeneous Poisson ν
0.2980
Debye Temperature
871.9
K
Sound Velocity
3,033.2
m/s
Homogeneity
0.2980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973
Reference Citation
The crystal structure and related material properties of U2N3 were obtained from the Materials Project database (MP-ID: mp-973, 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_U2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70998015
_cell_length_b 3.70998015
_cell_length_c 5.74102568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002163
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2N3
_chemical_formula_sum 'U2 N3'
_cell_volume 68.43262496
_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
U U0 1 0.33333300 0.66666700 0.24128464 1.0
U U1 1 0.66666700 0.33333300 0.75871536 1.0
N N2 1 -0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.33333300 0.66666700 0.64758232 1.0
N N4 1 0.66666700 0.33333300 0.35241768 1.0
