Basic Information
Formula
NdTiO3
MP-ID
mp-3119
Elements
3
Sites
20
Density
6.4295
g/cm³
Volume
248.05
ų
Cell a
5.5056
Å
Cell b
5.7358
Å
Cell c
7.8549
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 19.69 | 4.5084 | 1.2 | (1,0,1) |
| 22.38 | 3.9719 | 23.9 | (1,1,0) |
| 22.64 | 3.9274 | 15.4 | (0,0,2) |
| 25.12 | 3.5445 | 19.2 | (1,1,1) |
| 31.19 | 2.8679 | 19.3 | (0,2,0) |
| 32.05 | 2.7927 | 100.0 | (1,1,2) |
| 32.53 | 2.7528 | 25.0 | (2,0,0) |
| 33.26 | 2.6939 | 13.1 | (0,2,1) |
| 38.02 | 2.3665 | 4.1 | (2,1,1) |
| 38.88 | 2.3161 | 9.9 | (0,2,2) |
| 40.00 | 2.2542 | 15.1 | (2,0,2) |
| 41.30 | 2.1861 | 7.3 | (1,1,3) |
| 42.34 | 2.1349 | 1.1 | (1,2,2) |
| 45.68 | 1.9860 | 21.0 | (2,2,0) |
| 46.23 | 1.9637 | 15.5 | (0,0,4) |
| 46.99 | 1.9336 | 7.3 | (0,2,3) |
| 47.21 | 1.9254 | 12.5 | (2,2,1) |
| 50.68 | 1.8012 | 1.2 | (2,1,3) |
| 51.57 | 1.7723 | 2.1 | (2,2,2) |
| 51.95 | 1.7603 | 5.7 | (1,1,4) |
| 51.95 | 1.7602 | 18.0 | (1,3,1) |
| 52.34 | 1.7479 | 3.0 | (3,1,0) |
| 53.72 | 1.7062 | 2.8 | (3,1,1) |
| 56.04 | 1.6409 | 7.4 | (1,3,2) |
Energy Properties
Formation Energy/atom
-3.56693
eV/atom
Energy/atom
-9.06844
eV/atom
Energy above Hull
0.0420
eV/atom
Uncorrected Energy
-8.6562
eV/atom
Volume/atom
12.40
ų
c/a Ratio
1.4267
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9991
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.016120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0557
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.052%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0365
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-96.483
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3119
Reference Citation
The crystal structure and related material properties of NdTiO3 were obtained from the Materials Project database (MP-ID: mp-3119, 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_NdTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50560400
_cell_length_b 5.73577500
_cell_length_c 7.85485600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiO3
_chemical_formula_sum 'Nd4 Ti4 O12'
_cell_volume 248.04775756
_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
Nd Nd0 1 0.01517100 0.93938700 0.75000000 1.0
Nd Nd1 1 0.51517100 0.56061300 0.25000000 1.0
Nd Nd2 1 0.48482900 0.43938700 0.75000000 1.0
Nd Nd3 1 0.98482900 0.06061300 0.25000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.70098300 0.29552000 0.45199200 1.0
O O9 1 0.20098300 0.20448000 0.54800800 1.0
O O10 1 0.79901700 0.79552000 0.04800800 1.0
O O11 1 0.29901700 0.70448000 0.95199200 1.0
O O12 1 0.29901700 0.70448000 0.54800800 1.0
O O13 1 0.79901700 0.79552000 0.45199200 1.0
O O14 1 0.20098300 0.20448000 0.95199200 1.0
O O15 1 0.70098300 0.29552000 0.04800800 1.0
O O16 1 0.09434300 0.47300900 0.25000000 1.0
O O17 1 0.59434300 0.02699100 0.75000000 1.0
O O18 1 0.40565700 0.97300900 0.25000000 1.0
O O19 1 0.90565700 0.52699100 0.75000000 1.0
