Yb3N2
Elasticity Data ELAMP-ID: mp-864675 · Space group: R-3c (#167)
Basic Information
Formula
Yb3N2
MP-ID
mp-864675
Elements
2
Sites
10
Density
11.1775
g/cm³
Volume
162.56
ų
Cell a
6.5270
Å
Cell b
6.5270
Å
Cell c
6.5270
Å
α Angle
52.62
°
β Angle
52.62
°
γ Angle
52.62
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.91 | 2.8929 | 12.1 | (1,0,-1) |
| 30.91 | 2.8929 | 6.0 | (1,-1,0) |
| 31.92 | 2.8037 | 25.3 | (2,2,2) |
| 34.90 | 2.5709 | 100.0 | (2,1,0) |
| 45.03 | 2.0133 | 19.7 | (3,2,1) |
| 54.98 | 1.6702 | 6.6 | (1,1,-2) |
| 54.98 | 1.6702 | 13.1 | (2,-1,-1) |
| 58.82 | 1.5700 | 22.5 | (4,3,2) |
| 64.41 | 1.4465 | 2.4 | (2,0,-2) |
| 64.99 | 1.4349 | 3.4 | (3,3,0) |
| 64.99 | 1.4349 | 16.9 | (4,1,1) |
| 66.72 | 1.4019 | 3.7 | (4,4,4) |
| 66.79 | 1.4006 | 15.1 | (3,1,-1) |
| 73.70 | 1.2855 | 2.9 | (4,2,0) |
| 73.70 | 1.2855 | 1.5 | (4,0,2) |
| 75.34 | 1.2616 | 3.2 | (5,4,3) |
| 84.74 | 1.1439 | 5.3 | (5,3,1) |
| 84.74 | 1.1439 | 2.7 | (5,1,3) |
| 89.67 | 1.0934 | 1.4 | (3,-1,-2) |
Energy Properties
Formation Energy/atom
-1.50744
eV/atom
Energy/atom
-27.07657
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.0766
eV/atom
Volume/atom
16.26
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.342
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
74.904
GPa
GVRH
29.069
GPa
Young's Modulus E
77.218
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.577
Vickers Hardness Est.
1.744
GPa
Ductility
Brittle
Anisotropy
0.704
Lame λ
55.525
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7040
Homogeneous Poisson ν
0.3280
Debye Temperature
572.0
K
Sound Velocity
1,807.9
m/s
Homogeneity
0.3280
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864675
Reference Citation
The crystal structure and related material properties of Yb3N2 were obtained from the Materials Project database (MP-ID: mp-864675, 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_Yb3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52703651
_cell_length_b 6.52703651
_cell_length_c 6.52703650
_cell_angle_alpha 52.61891575
_cell_angle_beta 52.61891575
_cell_angle_gamma 52.61891245
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3N2
_chemical_formula_sum 'Yb6 N4'
_cell_volume 162.56470307
_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
Yb Yb0 1 0.92574196 0.25000000 0.57425804 1.0
Yb Yb1 1 0.25000000 0.57425804 0.92574196 1.0
Yb Yb2 1 0.57425804 0.92574196 0.25000000 1.0
Yb Yb3 1 0.42574196 0.07425804 0.75000000 1.0
Yb Yb4 1 0.75000000 0.42574196 0.07425804 1.0
Yb Yb5 1 0.07425804 0.75000000 0.42574196 1.0
N N6 1 0.83755685 0.83755685 0.83755685 1.0
N N7 1 0.66244315 0.66244315 0.66244315 1.0
N N8 1 0.33755685 0.33755685 0.33755685 1.0
N N9 1 0.16244315 0.16244315 0.16244315 1.0
