Li6CrN4
Elasticity Data ELAMP-ID: mp-1029498 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Li6CrN4
MP-ID
mp-1029498
Elements
3
Sites
22
Density
2.4147
g/cm³
Volume
205.85
ų
Cell a
6.4853
Å
Cell b
6.4853
Å
Cell c
4.8942
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.36 | 4.5858 | 50.1 | (1,1,0) |
| 22.76 | 3.9066 | 100.0 | (1,0,1) |
| 27.51 | 3.2427 | 17.1 | (2,0,0) |
| 33.14 | 2.7032 | 24.4 | (2,0,1) |
| 35.99 | 2.4951 | 36.4 | (2,1,1) |
| 36.73 | 2.4471 | 2.7 | (0,0,2) |
| 39.29 | 2.2929 | 2.6 | (2,2,0) |
| 41.84 | 2.1589 | 11.0 | (1,1,2) |
| 44.16 | 2.0508 | 5.0 | (3,1,0) |
| 45.89 | 1.9775 | 19.0 | (3,0,1) |
| 46.49 | 1.9533 | 4.7 | (2,0,2) |
| 48.68 | 1.8703 | 4.9 | (2,1,2) |
| 54.34 | 1.6883 | 3.8 | (3,2,1) |
| 54.87 | 1.6732 | 22.8 | (2,2,2) |
| 56.78 | 1.6213 | 13.3 | (4,0,0) |
| 58.32 | 1.5821 | 1.1 | (1,0,3) |
| 58.74 | 1.5718 | 8.3 | (3,1,2) |
| 61.97 | 1.4975 | 9.2 | (4,1,1) |
| 64.23 | 1.4502 | 2.9 | (4,2,0) |
| 64.27 | 1.4493 | 1.0 | (3,2,2) |
| 65.66 | 1.4219 | 12.3 | (2,1,3) |
| 67.35 | 1.3904 | 2.8 | (4,2,1) |
| 69.55 | 1.3516 | 1.6 | (4,0,2) |
| 72.60 | 1.3022 | 2.3 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.81433
eV/atom
Energy/atom
-5.76521
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.6339
eV/atom
Volume/atom
9.36
ų
c/a Ratio
0.7547
Electronic Properties
Metallic
Non-metal
Band Gap
1.440
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
84.311
GPa
GVRH
72.584
GPa
Young's Modulus E
169.198
GPa
Poisson Ratio ν
0.166
Pugh Ratio K/G
1.162
Vickers Hardness Est.
17.584
GPa
Ductility
Ductile
Anisotropy
0.027
Lame λ
35.922
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.364
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0270
Homogeneous Poisson ν
0.1660
Debye Temperature
851.9
K
Sound Velocity
6,031.0
m/s
Homogeneity
0.1660
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029498
Reference Citation
The crystal structure and related material properties of Li6CrN4 were obtained from the Materials Project database (MP-ID: mp-1029498, 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_Li6CrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48530000
_cell_length_b 6.48530000
_cell_length_c 4.89418700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6CrN4
_chemical_formula_sum 'Li12 Cr2 N8'
_cell_volume 205.84517920
_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
Li Li0 1 0.50000000 0.00000000 0.60291400 1.0
Li Li1 1 0.00000000 0.50000000 0.89708600 1.0
Li Li2 1 0.00000000 0.50000000 0.39708600 1.0
Li Li3 1 0.50000000 0.00000000 0.10291400 1.0
Li Li4 1 0.21578200 0.21578200 0.50000000 1.0
Li Li5 1 0.78421800 0.78421800 0.50000000 1.0
Li Li6 1 0.71578200 0.71578200 0.00000000 1.0
Li Li7 1 0.28421800 0.28421800 0.00000000 1.0
Li Li8 1 0.21578200 0.78421800 0.50000000 1.0
Li Li9 1 0.78421800 0.21578200 0.50000000 1.0
Li Li10 1 0.71578200 0.28421800 0.00000000 1.0
Li Li11 1 0.28421800 0.71578200 0.00000000 1.0
Cr Cr12 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr13 1 0.00000000 0.00000000 0.00000000 1.0
N N14 1 0.50000000 0.26738300 0.31149000 1.0
N N15 1 0.50000000 0.73261700 0.31149000 1.0
N N16 1 0.00000000 0.76738300 0.18851000 1.0
N N17 1 0.00000000 0.23261700 0.18851000 1.0
N N18 1 0.26738300 0.50000000 0.68851000 1.0
N N19 1 0.73261700 0.50000000 0.68851000 1.0
N N20 1 0.76738300 0.00000000 0.81149000 1.0
N N21 1 0.23261700 0.00000000 0.81149000 1.0
