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HEAS Data Platform · Materials Science Database

La2TiNiO6

High-Entropy Materials HEA

MP-ID: mp-1079373 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
La2TiNiO6
MP-ID
mp-1079373
Elements
4
Sites
10
Density
6.5019
g/cm³
Volume
122.68
ų
Cell a
5.5774
Å
Cell b
5.5774
Å
Cell c
5.5774
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
22.55 3.9438 14.6 (1,1,0)
32.10 2.7887 100.0 (2,1,1)
39.58 2.2770 20.1 (2,2,2)
46.03 1.9719 33.1 (2,2,0)
51.84 1.7637 7.7 (3,2,1)
57.22 1.6101 38.4 (3,3,2)
67.13 1.3944 19.4 (4,2,2)
71.81 1.3146 4.1 (4,3,3)
76.36 1.2472 16.3 (4,3,1)
80.83 1.1891 6.4 (4,4,2)
85.24 1.1385 6.5 (4,4,4)
89.63 1.0938 2.1 (5,3,2)
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Energy Properties

Formation Energy/atom
-3.22317
eV/atom
Energy/atom
-8.54671
eV/atom
Energy above Hull
0.1040
eV/atom
Uncorrected Energy
-7.8804
eV/atom
Volume/atom
12.27
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.016300
μB/ų

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
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
0.1114
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.994%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0161
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.884
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (5)
aaadodhs aaadtxkx aaadyqbm aaaeqelo aaafbaue

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079373
Reference Citation

The crystal structure and related material properties of La2TiNiO6 were obtained from the Materials Project database (MP-ID: mp-1079373, 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
Raw CIF Data 
# generated using pymatgen
data_La2TiNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57740232
_cell_length_b   5.57740232
_cell_length_c   5.57740232
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiNiO6
_chemical_formula_sum   'La2 Ti1 Ni1 O6'
_cell_volume   122.68202067
_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
  La  La0  1  0.25000000  0.25000000  0.25000000  1.0
  La  La1  1  0.75000000  0.75000000  0.75000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.74594900  0.74594900  0.25405100  1.0
  O  O5  1  0.25405100  0.25405100  0.74594900  1.0
  O  O6  1  0.74594900  0.25405100  0.25405100  1.0
  O  O7  1  0.25405100  0.74594900  0.74594900  1.0
  O  O8  1  0.74594900  0.25405100  0.74594900  1.0
  O  O9  1  0.25405100  0.74594900  0.25405100  1.0
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