LiLa3Ti3CrO12

High-Entropy Materials HEA

MP-ID: mp-755440 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiLa3Ti3CrO12

MP-ID

mp-755440

Elements

Sites

Density

5.6172

g/cm³

Volume

239.82

Å³

Cell a

5.5226

Cell b

5.5412

Cell c

7.8370

α Angle

90.09

β Angle

90.05

γ Angle

90.34

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.29	7.8369	59.1	(0,0,1)
15.99	5.5411	30.4	(0,1,0)
16.05	5.5225	35.1	(1,0,0)
19.61	4.5279	20.4	(0,1,-1)
19.64	4.5210	19.4	(0,1,1)
19.66	4.5163	20.0	(1,0,-1)
19.67	4.5123	19.9	(1,0,1)
22.67	3.9231	16.9	(1,-1,0)
22.69	3.9185	20.8	(0,0,2)
22.80	3.9001	19.3	(1,1,0)
25.38	3.5088	16.0	(1,-1,1)
25.39	3.5075	16.2	(1,-1,-1)
25.49	3.4941	14.1	(1,1,-1)
25.53	3.4891	14.9	(1,1,1)
27.87	3.2018	8.4	(0,1,-2)
27.91	3.1972	6.9	(1,0,-2)
27.91	3.1969	9.0	(0,1,2)
27.93	3.1943	7.1	(1,0,2)
32.28	2.7731	94.1	(1,-1,2)
32.30	2.7718	92.5	(1,-1,-2)
32.31	2.7706	92.8	(0,2,0)
32.36	2.7667	100.0	(1,1,-2)
32.42	2.7618	97.7	(1,1,2)
32.42	2.7612	91.4	(2,0,0)

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Energy Properties

Formation Energy/atom

-3.44427

eV/atom

Energy/atom

-8.91587

eV/atom

Energy above Hull

0.0579

eV/atom

Uncorrected Energy

-8.4037

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.4191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5596

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1752

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7707

J/mol·K

Ω Parameter

0.0855

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.402%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0511

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.496

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7302

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkys aaadxdbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755440

Reference Citation

The crystal structure and related material properties of LiLa3Ti3CrO12 were obtained from the Materials Project database (MP-ID: mp-755440, 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_LiLa3Ti3CrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52255339
_cell_length_b   5.54122880
_cell_length_c   7.83695780
_cell_angle_alpha   90.09187978
_cell_angle_beta   90.05340686
_cell_angle_gamma   90.33767550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa3Ti3CrO12
_chemical_formula_sum   'Li1 La3 Ti3 Cr1 O12'
_cell_volume   239.81990182
_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  0.02878500  0.97060800  0.25887200  1.0
  La  La1  1  0.49308100  0.53256000  0.25370900  1.0
  La  La2  1  0.50233700  0.47145500  0.74836700  1.0
  La  La3  1  0.99136700  0.97309600  0.74644900  1.0
  Ti  Ti4  1  0.99960100  0.49878400  0.00677000  1.0
  Ti  Ti5  1  0.99938400  0.49707600  0.49040500  1.0
  Ti  Ti6  1  0.50097400  0.00414800  0.01315500  1.0
  Cr  Cr7  1  0.49809400  0.00308800  0.49517700  1.0
  O  O8  1  0.93104400  0.47497900  0.24899600  1.0
  O  O9  1  0.21817200  0.78382600  0.04643000  1.0
  O  O10  1  0.20935600  0.78475200  0.45084600  1.0
  O  O11  1  0.28797500  0.28993400  0.02683300  1.0
  O  O12  1  0.28706000  0.29540700  0.47283700  1.0
  O  O13  1  0.58495700  0.99781200  0.24704700  1.0
  O  O14  1  0.42257300  0.00166900  0.74969500  1.0
  O  O15  1  0.71372800  0.71596500  0.53309000  1.0
  O  O16  1  0.71661300  0.72071400  0.96463200  1.0
  O  O17  1  0.77553400  0.23034900  0.54899900  1.0
  O  O18  1  0.77259700  0.22943200  0.94845200  1.0
  O  O19  1  0.06676600  0.52434400  0.74924000  1.0

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