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CaTiO3

Elasticity Data ELA

MP-ID: mp-754701 · Space group: R-3 (#148)

Basic Information

Formula
CaTiO3
MP-ID
mp-754701
Elements
3
Sites
10
Density
3.6132
g/cm³
Volume
124.95
ų
Cell a
5.9238
Å
Cell b
5.9238
Å
Cell c
5.9238
Å
α Angle
53.59
°
β Angle
53.59
°
γ Angle
53.59
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.53 5.0579 7.6 (1,1,1)
20.07 4.4245 1.3 (0,0,1)
20.07 4.4245 2.6 (1,0,0)
22.51 3.9494 31.2 (1,1,0)
30.48 2.9332 100.0 (2,1,1)
33.56 2.6705 61.9 (1,0,-1)
35.38 2.5374 1.3 (2,2,1)
38.11 2.3616 24.7 (2,1,0)
39.41 2.2863 3.4 (1,1,-1)
45.96 1.9747 40.3 (2,2,0)
49.56 1.8395 3.9 (3,1,1)
49.65 1.8362 46.6 (3,2,1)
52.12 1.7549 12.3 (3,3,2)
53.81 1.7036 3.5 (2,1,-1)
58.10 1.5878 33.1 (3,1,0)
58.34 1.5816 1.5 (3,3,1)
60.00 1.5418 29.1 (2,-1,-1)
61.18 1.5149 1.6 (3,2,0)
63.43 1.4666 2.1 (4,2,2)
64.65 1.4418 3.4 (3,3,4)
64.65 1.4418 6.7 (4,3,3)
65.47 1.4256 7.5 (4,3,2)
70.53 1.3353 9.0 (2,0,-2)
71.69 1.3165 2.6 (4,1,1)
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Energy Properties

Formation Energy/atom
-3.52773
eV/atom
Energy/atom
-8.47673
eV/atom
Energy above Hull
0.0284
eV/atom
Uncorrected Energy
-8.0645
eV/atom
Volume/atom
12.50
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.567
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
135.519
GPa
GVRH
52.000
GPa
Young's Modulus E
138.310
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.606
Vickers Hardness Est.
3.579
GPa
Ductility
Brittle
Anisotropy
1.397
Lame λ
100.852
GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3970
Homogeneous Poisson ν
0.3300
Debye Temperature
630.9
K
Sound Velocity
4,253.8
m/s
Homogeneity
0.3300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754701
Reference Citation

The crystal structure and related material properties of CaTiO3 were obtained from the Materials Project database (MP-ID: mp-754701, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92377492
_cell_length_b   5.92377492
_cell_length_c   5.92377510
_cell_angle_alpha   53.59156917
_cell_angle_beta   53.59156917
_cell_angle_gamma   53.59156818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiO3
_chemical_formula_sum   'Ca2 Ti2 O6'
_cell_volume   124.95341698
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.63667900  0.63667900  0.63667900  1.0
  Ca  Ca1  1  0.36332100  0.36332100  0.36332100  1.0
  Ti  Ti2  1  0.85079300  0.85079300  0.85079300  1.0
  Ti  Ti3  1  0.14920700  0.14920700  0.14920700  1.0
  O  O4  1  0.18620100  0.56523800  0.97336800  1.0
  O  O5  1  0.97336800  0.18620100  0.56523800  1.0
  O  O6  1  0.43476200  0.02663200  0.81379900  1.0
  O  O7  1  0.56523800  0.97336800  0.18620100  1.0
  O  O8  1  0.02663200  0.81379900  0.43476200  1.0
  O  O9  1  0.81379900  0.43476200  0.02663200  1.0
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