CaTiO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1046918 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CaTiO2

MP-ID

mp-1046918

Elements

Sites

Density

3.6026

g/cm³

Volume

221.14

Å³

Cell a

2.9872

Cell b

8.4378

Cell c

9.0411

α Angle

85.82

β Angle

80.76

γ Angle

79.80

Space Group

P-1

Point Group

-1

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
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)

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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

Å³

c/a Ratio

3.0266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6716

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1017

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.649

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachotl aaaeftsd

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

Loading 3D structure…

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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

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