Basic Information
Formula
CaTiO2
MP-ID
mp-1046918
Elements
3
Sites
16
Density
3.6026
g/cm³
Volume
221.14
ų
Cell a
2.9872
Å
Cell b
8.4378
Å
Cell c
9.0411
Å
α Angle
85.82
°
β Angle
80.76
°
γ Angle
79.80
°
Space Group
P-1
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 |
|---|---|---|---|
| 9.92 | 8.9144 | 71.8 | (0,0,1) |
| 10.66 | 8.2957 | 87.4 | (0,1,0) |
| 14.25 | 6.2164 | 5.7 | (0,1,1) |
| 14.92 | 5.9390 | 1.5 | (0,1,-1) |
| 19.92 | 4.4572 | 99.5 | (0,0,2) |
| 21.42 | 4.1479 | 53.5 | (0,2,0) |
| 28.72 | 3.1082 | 100.0 | (0,2,2) |
| 30.07 | 2.9715 | 5.2 | (0,0,3) |
| 30.09 | 2.9695 | 74.1 | (0,2,-2) |
| 30.84 | 2.8993 | 1.6 | (1,1,0) |
| 30.89 | 2.8947 | 1.4 | (1,0,1) |
| 31.51 | 2.8390 | 73.4 | (0,1,3) |
| 32.38 | 2.7652 | 23.5 | (0,3,0) |
| 32.47 | 2.7577 | 54.1 | (0,1,-3) |
| 33.49 | 2.6760 | 52.2 | (0,3,1) |
| 33.85 | 2.6484 | 72.7 | (1,0,-1) |
| 33.97 | 2.6389 | 73.0 | (1,1,2) |
| 34.07 | 2.6316 | 9.0 | (1,1,-1) |
| 34.20 | 2.6218 | 9.5 | (1,0,2) |
| 34.39 | 2.6076 | 13.9 | (0,3,-1) |
| 34.58 | 2.5939 | 6.5 | (1,2,0) |
| 34.63 | 2.5902 | 5.8 | (1,-1,1) |
| 36.38 | 2.4697 | 2.8 | (0,2,3) |
| 37.04 | 2.4268 | 10.4 | (1,-1,-1) |
Energy Properties
Formation Energy/atom
-2.85098
eV/atom
Energy/atom
-7.80023
eV/atom
Energy above Hull
0.2560
eV/atom
Uncorrected Energy
-7.4567
eV/atom
Volume/atom
13.82
ų
c/a Ratio
3.0266
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6716
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.003040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.338
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1046918
Reference Citation
The crystal structure and related material properties of CaTiO2 were obtained from the Materials Project database (MP-ID: mp-1046918, 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_CaTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98719992
_cell_length_b 8.43779539
_cell_length_c 9.04107259
_cell_angle_alpha 85.82119230
_cell_angle_beta 80.76044051
_cell_angle_gamma 79.79836391
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTiO2
_chemical_formula_sum 'Ca4 Ti4 O8'
_cell_volume 221.13938944
_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
Ca Ca0 1 0.33371500 0.04881500 0.27691800 1.0
Ca Ca1 1 0.66283400 0.93103200 0.75122600 1.0
Ca Ca2 1 0.08815900 0.72633100 0.08565000 1.0
Ca Ca3 1 0.90756300 0.25357300 0.94251900 1.0
Ti Ti4 1 0.55183100 0.29720000 0.60127100 1.0
Ti Ti5 1 0.14474000 0.40710200 0.29688000 1.0
Ti Ti6 1 0.85117700 0.57277000 0.73124900 1.0
Ti Ti7 1 0.44400000 0.68279800 0.42708200 1.0
O O8 1 0.84756000 0.73687800 0.57019300 1.0
O O9 1 0.39148300 0.41256200 0.81228700 1.0
O O10 1 0.60422900 0.56742000 0.21595800 1.0
O O11 1 0.14835600 0.24304700 0.45800400 1.0
O O12 1 0.07541100 0.13885100 0.71718500 1.0
O O13 1 0.76538700 0.25962100 0.19889500 1.0
O O14 1 0.92099300 0.84104800 0.31101800 1.0
O O15 1 0.23083700 0.72029000 0.82928000 1.0
