Li2TiFeO4
High-Entropy Materials HEAMP-ID: mp-769659 · Space group: P1 (#1)
Basic Information
Formula
Li2TiFeO4
MP-ID
mp-769659
Elements
4
Sites
32
Density
3.9547
g/cm³
Volume
305.00
ų
Cell a
5.8818
Å
Cell b
5.9016
Å
Cell c
9.2784
Å
α Angle
89.13
°
β Angle
108.28
°
γ Angle
94.19
°
Space Group
P1
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 |
|---|---|---|---|
| 10.04 | 8.8100 | 2.7 | (0,0,1) |
| 20.16 | 4.4050 | 2.0 | (0,0,2) |
| 21.16 | 4.1995 | 17.7 | (1,-1,0) |
| 21.24 | 4.1837 | 16.0 | (1,-1,-1) |
| 22.72 | 3.9140 | 80.8 | (1,1,-1) |
| 22.76 | 3.9079 | 67.3 | (1,1,0) |
| 25.51 | 3.4912 | 39.7 | (1,-1,1) |
| 25.72 | 3.4642 | 76.8 | (1,-1,-2) |
| 26.87 | 3.3178 | 8.6 | (1,1,-2) |
| 26.96 | 3.3067 | 13.0 | (1,1,1) |
| 30.37 | 2.9428 | 1.8 | (0,2,0) |
| 30.48 | 2.9330 | 1.3 | (2,0,-1) |
| 31.99 | 2.7981 | 4.4 | (0,2,-1) |
| 32.14 | 2.7853 | 1.2 | (2,0,0) |
| 32.15 | 2.7844 | 2.8 | (0,2,1) |
| 32.68 | 2.7405 | 30.0 | (1,-1,2) |
| 32.95 | 2.7187 | 14.5 | (1,-1,-3) |
| 33.80 | 2.6521 | 4.2 | (1,1,-3) |
| 33.92 | 2.6427 | 3.9 | (1,1,2) |
| 36.58 | 2.4563 | 10.7 | (0,2,-2) |
| 36.76 | 2.4446 | 12.7 | (2,0,1) |
| 36.87 | 2.4381 | 13.5 | (2,0,-3) |
| 36.87 | 2.4378 | 12.7 | (0,2,2) |
| 40.98 | 2.2025 | 100.0 | (0,0,4) |
Energy Properties
Formation Energy/atom
-2.52843
eV/atom
Energy/atom
-7.52533
eV/atom
Energy above Hull
0.0784
eV/atom
Uncorrected Energy
-6.8998
eV/atom
Volume/atom
9.53
ų
c/a Ratio
1.5775
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.1266
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.913%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0853
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.563
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-769659
Reference Citation
The crystal structure and related material properties of Li2TiFeO4 were obtained from the Materials Project database (MP-ID: mp-769659, 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_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88180863
_cell_length_b 5.90162993
_cell_length_c 9.27840932
_cell_angle_alpha 89.13168544
_cell_angle_beta 108.27779202
_cell_angle_gamma 94.19006403
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFeO4
_chemical_formula_sum 'Li8 Ti4 Fe4 O16'
_cell_volume 304.99728349
_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 0.87451600 0.75062500 0.25178000 1.0
Li Li1 1 0.37401400 0.24997200 0.25233900 1.0
Li Li2 1 0.13075600 0.74584100 0.75576600 1.0
Li Li3 1 0.63121000 0.24444800 0.75638200 1.0
Li Li4 1 0.52247100 0.98915300 0.03222400 1.0
Li Li5 1 0.02386900 0.48710000 0.03200600 1.0
Li Li6 1 0.72851400 0.00922800 0.46965200 1.0
Li Li7 1 0.22801500 0.50941700 0.46993500 1.0
Ti Ti8 1 0.24468100 0.02947800 0.50043400 1.0
Ti Ti9 1 0.73879900 0.53325400 0.49693100 1.0
Ti Ti10 1 0.52208000 0.46817800 0.01165500 1.0
Ti Ti11 1 0.02447000 0.97072300 0.01140800 1.0
Fe Fe12 1 0.37404300 0.74984400 0.25101000 1.0
Fe Fe13 1 0.62798200 0.74716200 0.75681900 1.0
Fe Fe14 1 0.87459800 0.24953800 0.25153100 1.0
Fe Fe15 1 0.11923100 0.25179200 0.74818300 1.0
O O16 1 0.12196900 0.99926100 0.24638000 1.0
O O17 1 0.62257500 0.49956700 0.24797100 1.0
O O18 1 0.36227300 0.98936000 0.71022600 1.0
O O19 1 0.84452200 0.50432400 0.70980600 1.0
O O20 1 0.99123300 0.74169600 0.49145900 1.0
O O21 1 0.49159100 0.24175000 0.49122700 1.0
O O22 1 0.01508500 0.23593700 0.50290200 1.0
O O23 1 0.51268500 0.73860600 0.50086900 1.0
O O24 1 0.62538900 0.99922600 0.25152900 1.0
O O25 1 0.12443900 0.49983500 0.25170800 1.0
O O26 1 0.89769000 0.01067400 0.79447100 1.0
O O27 1 0.38483000 0.49808500 0.79508300 1.0
O O28 1 0.73461400 0.26252000 0.00115900 1.0
O O29 1 0.23420300 0.76224200 0.00110700 1.0
O O30 1 0.75084300 0.75313700 0.00761400 1.0
O O31 1 0.25482100 0.25212900 0.01230900 1.0
