Li2Cr2O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-803707 · Space group: P-1 (#2)
Basic Information
Formula
Li2Cr2O7
MP-ID
mp-803707
Elements
3
Sites
44
Density
2.6617
g/cm³
Volume
573.63
ų
Cell a
12.6328
Å
Cell b
7.0859
Å
Cell c
6.4758
Å
α Angle
90.92
°
β Angle
96.59
°
γ Angle
94.81
°
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 |
|---|---|---|---|
| 7.07 | 12.5025 | 5.8 | (1,0,0) |
| 13.86 | 6.3872 | 7.5 | (1,-1,0) |
| 14.17 | 6.2513 | 12.4 | (2,0,0) |
| 14.94 | 5.9313 | 4.4 | (1,1,0) |
| 16.22 | 5.4656 | 1.2 | (1,0,1) |
| 18.13 | 4.8942 | 1.1 | (2,-1,0) |
| 18.42 | 4.8162 | 1.7 | (0,1,-1) |
| 18.61 | 4.7688 | 33.4 | (2,0,-1) |
| 18.91 | 4.6937 | 12.7 | (0,1,1) |
| 19.23 | 4.6159 | 100.0 | (1,-1,-1) |
| 19.77 | 4.4913 | 34.0 | (2,1,0) |
| 19.94 | 4.4521 | 17.9 | (1,-1,1) |
| 21.14 | 4.2017 | 30.0 | (1,1,1) |
| 22.00 | 4.0399 | 22.3 | (2,-1,-1) |
| 22.99 | 3.8686 | 4.8 | (2,1,-1) |
| 23.64 | 3.7640 | 1.7 | (2,-1,1) |
| 23.84 | 3.7325 | 1.6 | (3,-1,0) |
| 24.05 | 3.6996 | 5.2 | (3,0,-1) |
| 25.23 | 3.5293 | 3.6 | (0,2,0) |
| 25.30 | 3.5204 | 13.7 | (2,1,1) |
| 26.50 | 3.3633 | 1.3 | (3,-1,-1) |
| 26.83 | 3.3224 | 3.5 | (1,2,0) |
| 27.74 | 3.2155 | 7.8 | (0,0,2) |
| 27.83 | 3.2055 | 3.1 | (1,0,-2) |
Energy Properties
Formation Energy/atom
-0.10201
eV/atom
Energy/atom
-5.35289
eV/atom
Energy above Hull
1.7938
eV/atom
Uncorrected Energy
-4.5523
eV/atom
Volume/atom
13.04
ų
c/a Ratio
0.5126
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
22.9181
μB
Mag. Ordering
FiM
Mag. Sites
26
Magnetization/Volume
0.039950
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9075
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5452
J/mol·K
Ω Parameter
1.3038
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0402
smaller = more stable mixing
VEC
3.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.973
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8261
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.401
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-803707
Reference Citation
The crystal structure and related material properties of Li2Cr2O7 were obtained from the Materials Project database (MP-ID: mp-803707, 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_Li2Cr2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.63282900
_cell_length_b 7.08585814
_cell_length_c 6.47582094
_cell_angle_alpha 90.91571630
_cell_angle_beta 96.58857816
_cell_angle_gamma 94.81399481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr2O7
_chemical_formula_sum 'Li8 Cr8 O28'
_cell_volume 573.62758779
_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 0.34748000 0.10932300 0.85050100 1.0
Li Li1 1 0.93242400 0.15305600 0.13918100 1.0
Li Li2 1 0.69944600 0.34955700 0.74869400 1.0
Li Li3 1 0.35542000 0.39292900 0.39389100 1.0
Li Li4 1 0.64458000 0.60707100 0.60610900 1.0
Li Li5 1 0.30055400 0.65044300 0.25130600 1.0
Li Li6 1 0.06757600 0.84694400 0.86081900 1.0
Li Li7 1 0.65252000 0.89067700 0.14949900 1.0
Cr Cr8 1 0.85120500 0.09508700 0.68126200 1.0
Cr Cr9 1 0.43458300 0.12107400 0.29809200 1.0
Cr Cr10 1 0.22269200 0.38252300 0.92205400 1.0
Cr Cr11 1 0.82733800 0.40997000 0.30903100 1.0
Cr Cr12 1 0.17266200 0.59003000 0.69096900 1.0
Cr Cr13 1 0.77730800 0.61747700 0.07794600 1.0
Cr Cr14 1 0.56541700 0.87892600 0.70190800 1.0
Cr Cr15 1 0.14879500 0.90491300 0.31873800 1.0
O O16 1 0.29372800 0.02360200 0.42868300 1.0
O O17 1 0.03551700 0.06091700 0.81940500 1.0
O O18 1 0.63634400 0.07182100 0.19770000 1.0
O O19 1 0.68642900 0.16179400 0.80618300 1.0
O O20 1 0.95024000 0.16112900 0.51253600 1.0
O O21 1 0.27694900 0.15155100 0.13147400 1.0
O O22 1 0.50132200 0.22353500 0.44786900 1.0
O O23 1 0.04939600 0.28366800 0.96130300 1.0
O O24 1 0.40567200 0.33646500 0.79251400 1.0
O O25 1 0.03129100 0.35795400 0.38045300 1.0
O O26 1 0.69896000 0.33071000 0.14635900 1.0
O O27 1 0.67175000 0.43532900 0.48997700 1.0
O O28 1 0.08356000 0.46799200 0.78917000 1.0
O O29 1 0.31995000 0.44377800 0.12179000 1.0
O O30 1 0.68005000 0.55622200 0.87821000 1.0
O O31 1 0.91644000 0.53200800 0.21083000 1.0
O O32 1 0.32825000 0.56467100 0.51002300 1.0
O O33 1 0.30104000 0.66929000 0.85364100 1.0
O O34 1 0.96870900 0.64204600 0.61954700 1.0
O O35 1 0.59432800 0.66353500 0.20748600 1.0
O O36 1 0.95060400 0.71633200 0.03869700 1.0
O O37 1 0.49867800 0.77646500 0.55213100 1.0
O O38 1 0.72305100 0.84844900 0.86852600 1.0
O O39 1 0.04976000 0.83887100 0.48746400 1.0
O O40 1 0.31357100 0.83820600 0.19381700 1.0
O O41 1 0.36365600 0.92817900 0.80230000 1.0
O O42 1 0.96448300 0.93908300 0.18059500 1.0
O O43 1 0.70627200 0.97639800 0.57131700 1.0
