Li2CeN2
Elasticity Data ELAMP-ID: mp-8181 · Space group: P-3m1 (#164)
Basic Information
Formula
Li2CeN2
MP-ID
mp-8181
Elements
3
Sites
5
Density
5.0329
g/cm³
Volume
60.05
ų
Cell a
3.5735
Å
Cell b
3.5735
Å
Cell c
5.4301
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
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.32 | 5.4301 | 100.0 | (0,0,0,1) |
| 28.85 | 3.0948 | 60.0 | (1,0,-1,0) |
| 32.99 | 2.7150 | 13.0 | (0,0,0,2) |
| 33.32 | 2.6887 | 77.8 | (1,0,-1,1) |
| 33.32 | 2.6887 | 38.9 | (0,1,-1,1) |
| 44.39 | 2.0409 | 58.6 | (1,0,-1,2) |
| 50.42 | 1.8100 | 5.3 | (0,0,0,3) |
| 51.12 | 1.7868 | 25.4 | (2,-1,-1,0) |
| 54.03 | 1.6972 | 26.1 | (2,-1,-1,1) |
| 59.13 | 1.5624 | 22.7 | (1,0,-1,3) |
| 59.76 | 1.5474 | 8.2 | (2,0,-2,0) |
| 62.20 | 1.4926 | 4.7 | (2,-1,-1,2) |
| 62.20 | 1.4926 | 9.4 | (1,1,-2,2) |
| 62.40 | 1.4881 | 12.6 | (2,0,-2,1) |
| 62.40 | 1.4881 | 6.3 | (0,2,-2,1) |
| 69.21 | 1.3575 | 2.5 | (0,0,0,4) |
| 69.98 | 1.3444 | 14.5 | (2,0,-2,2) |
| 74.64 | 1.2716 | 3.4 | (2,-1,-1,3) |
| 74.64 | 1.2716 | 6.8 | (1,1,-2,3) |
| 76.65 | 1.2432 | 9.5 | (1,0,-1,4) |
| 81.91 | 1.1762 | 8.8 | (2,0,-2,3) |
| 82.46 | 1.1697 | 2.2 | (3,-1,-2,0) |
| 82.46 | 1.1697 | 4.5 | (2,1,-3,0) |
| 84.78 | 1.1435 | 5.4 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-1.16702
eV/atom
Energy/atom
-11.94133
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9413
eV/atom
Volume/atom
12.01
ų
c/a Ratio
1.5195
Electronic Properties
Metallic
Non-metal
Band Gap
1.204
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
110.495
GPa
GVRH
65.413
GPa
Young's Modulus E
163.897
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.689
Vickers Hardness Est.
9.497
GPa
Ductility
Ductile
Anisotropy
0.583
Lame λ
66.886
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5830
Homogeneous Poisson ν
0.2530
Debye Temperature
520.3
K
Sound Velocity
4,003.7
m/s
Homogeneity
0.2530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8181
Reference Citation
The crystal structure and related material properties of Li2CeN2 were obtained from the Materials Project database (MP-ID: mp-8181, 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_Li2CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57350791
_cell_length_b 3.57350760
_cell_length_c 5.43007881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeN2
_chemical_formula_sum 'Li2 Ce1 N2'
_cell_volume 60.05182487
_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
Li Li0 1 0.66666700 0.33333300 0.39485366 1.0
Li Li1 1 0.33333300 0.66666700 0.60514634 1.0
Ce Ce2 1 -0.00000000 -0.00000000 0.00000000 1.0
N N3 1 0.66666700 0.33333300 0.77233664 1.0
N N4 1 0.33333300 0.66666700 0.22766336 1.0
