Li4CrO5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-804103 · Space group: P-1 (#2)
Basic Information
Formula
Li4CrO5
MP-ID
mp-804103
Elements
3
Sites
40
Density
2.9836
g/cm³
Volume
355.66
ų
Cell a
8.8694
Å
Cell b
8.9156
Å
Cell c
5.0099
Å
α Angle
96.75
°
β Angle
96.45
°
γ Angle
113.36
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 10.98 | 8.0550 | 47.1 | (0,1,0) |
| 11.91 | 7.4304 | 76.8 | (1,-1,0) |
| 18.57 | 4.7770 | 31.6 | (1,1,0) |
| 19.46 | 4.5607 | 5.2 | (0,1,-1) |
| 20.23 | 4.3886 | 12.3 | (2,-1,0) |
| 21.71 | 4.0944 | 37.0 | (1,-1,1) |
| 21.75 | 4.0858 | 17.7 | (1,-1,-1) |
| 22.17 | 4.0090 | 66.7 | (2,0,0) |
| 22.86 | 3.8902 | 17.1 | (0,1,1) |
| 23.13 | 3.8458 | 26.2 | (1,1,-1) |
| 23.95 | 3.7152 | 5.8 | (2,-2,0) |
| 25.83 | 3.4496 | 2.9 | (1,-2,1) |
| 25.95 | 3.4333 | 18.6 | (2,-1,-1) |
| 26.03 | 3.4237 | 13.4 | (0,2,-1) |
| 28.55 | 3.1268 | 10.8 | (1,-2,-1) |
| 28.70 | 3.1107 | 3.0 | (2,1,0) |
| 28.70 | 3.1104 | 5.1 | (1,1,1) |
| 30.16 | 2.9635 | 6.1 | (2,-2,1) |
| 30.67 | 2.9148 | 3.5 | (1,2,-1) |
| 31.15 | 2.8711 | 2.0 | (0,2,1) |
| 31.48 | 2.8421 | 8.1 | (2,-3,0) |
| 31.57 | 2.8339 | 2.4 | (3,-2,0) |
| 33.37 | 2.6850 | 14.7 | (0,3,0) |
| 33.44 | 2.6799 | 1.0 | (1,-3,1) |
Energy Properties
Formation Energy/atom
0.27475
eV/atom
Energy/atom
-3.92810
eV/atom
Energy above Hull
2.3550
eV/atom
Uncorrected Energy
-3.3847
eV/atom
Volume/atom
8.89
ų
c/a Ratio
0.5649
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.7214
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.013280
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8430
J/mol·K
Ω Parameter
0.9307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.592%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1778
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.597
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8587
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.341
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-804103
Reference Citation
The crystal structure and related material properties of Li4CrO5 were obtained from the Materials Project database (MP-ID: mp-804103, 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_Li4CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86937000
_cell_length_b 8.91559437
_cell_length_c 5.00994165
_cell_angle_alpha 96.74589203
_cell_angle_beta 96.45096235
_cell_angle_gamma 113.35526584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrO5
_chemical_formula_sum 'Li16 Cr4 O20'
_cell_volume 355.65723640
_cell_formula_units_Z 4
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 0.91462800 0.51587300 0.10445600 1.0
Li Li1 1 0.80236000 0.97682200 0.19969200 1.0
Li Li2 1 0.46178000 0.74567400 0.04793100 1.0
Li Li3 1 0.35658400 0.28437100 0.15677800 1.0
Li Li4 1 0.00000000 0.00000000 0.00000000 1.0
Li Li5 1 0.59493500 0.00347900 0.39595500 1.0
Li Li6 1 0.93497500 0.21458400 0.54976300 1.0
Li Li7 1 0.83956400 0.74228700 0.64294200 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Li Li9 1 0.16043600 0.25771300 0.35705800 1.0
Li Li10 1 0.06502500 0.78541600 0.45023700 1.0
Li Li11 1 0.40506500 0.99652100 0.60404500 1.0
Li Li12 1 0.64341600 0.71562900 0.84322200 1.0
Li Li13 1 0.53822000 0.25432600 0.95206900 1.0
Li Li14 1 0.19764000 0.02317800 0.80030800 1.0
Li Li15 1 0.08537200 0.48412700 0.89554400 1.0
Cr Cr16 1 0.73943500 0.47716000 0.29898700 1.0
Cr Cr17 1 0.24653500 0.78745100 0.21364700 1.0
Cr Cr18 1 0.75346500 0.21254900 0.78635300 1.0
Cr Cr19 1 0.26056500 0.52284000 0.70101300 1.0
O O20 1 0.68105800 0.60882300 0.10318000 1.0
O O21 1 0.22295800 0.89478700 0.03133200 1.0
O O22 1 0.91793300 0.36785700 0.31978200 1.0
O O23 1 0.58530900 0.17815400 0.18121200 1.0
O O24 1 0.81765200 0.82959400 0.40504500 1.0
O O25 1 0.43617500 0.65961100 0.27240100 1.0
O O26 1 0.14053000 0.43619700 0.14307000 1.0
O O27 1 0.05658700 0.87031300 0.22893300 1.0
O O28 1 0.71450600 0.39811300 0.47904800 1.0
O O29 1 0.35721900 0.08632600 0.36438100 1.0
O O30 1 0.64278100 0.91367400 0.63561900 1.0
O O31 1 0.28549400 0.60188700 0.52095200 1.0
O O32 1 0.94341300 0.12968700 0.77106700 1.0
O O33 1 0.85947000 0.56380300 0.85693000 1.0
O O34 1 0.56382500 0.34038900 0.72759900 1.0
O O35 1 0.18234800 0.17040600 0.59495500 1.0
O O36 1 0.41469100 0.82184600 0.81878800 1.0
O O37 1 0.08206700 0.63214300 0.68021800 1.0
O O38 1 0.77704200 0.10521300 0.96866800 1.0
O O39 1 0.31894200 0.39117700 0.89682000 1.0
