CaTi2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047318 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

CaTi2O4

MP-ID

mp-1047318

Elements

Sites

Density

3.7850

g/cm³

Volume

175.32

Å³

Cell a

6.2822

Cell b

6.2822

Cell c

6.2822

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
17.29	5.1294	29.0	(1,1,1)
28.41	3.1411	30.3	(2,1,1)
33.45	2.6788	100.0	(2,2,1)
34.99	2.5647	5.8	(2,2,2)
40.62	2.2211	32.3	(2,2,0)
50.31	1.8135	8.2	(3,3,2)
53.60	1.7098	44.7	(3,3,3)
58.79	1.5706	53.3	(4,2,2)
61.77	1.5017	3.5	(4,3,2)
66.57	1.4048	2.6	(4,3,1)
69.36	1.3549	10.8	(4,4,3)
70.28	1.3394	5.1	(4,4,2)
73.91	1.2824	4.2	(4,4,4)
76.59	1.2441	2.5	(5,3,3)
80.98	1.1872	5.3	(5,4,3)
83.60	1.1567	15.4	(5,4,4)
87.92	1.1106	6.6	(4,4,0)

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Energy Properties

Formation Energy/atom

-3.26260

eV/atom

Energy/atom

-8.63238

eV/atom

Energy above Hull

0.1083

eV/atom

Uncorrected Energy

-8.2398

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0188

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0461

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0427

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-128.424

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachpis aaadegrr aaadumed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047318

Reference Citation

The crystal structure and related material properties of CaTi2O4 were obtained from the Materials Project database (MP-ID: mp-1047318, 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_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28224070
_cell_length_b   6.28224070
_cell_length_c   6.28224070
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2O4
_chemical_formula_sum   'Ca2 Ti4 O8'
_cell_volume   175.31889247
_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  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti2  1  0.62500000  0.62500000  0.12500000  1.0
  Ti  Ti3  1  0.62500000  0.12500000  0.62500000  1.0
  Ti  Ti4  1  0.62500000  0.62500000  0.62500000  1.0
  Ti  Ti5  1  0.12500000  0.62500000  0.62500000  1.0
  O  O6  1  0.85771800  0.42684600  0.85771800  1.0
  O  O7  1  0.85771800  0.85771800  0.85771800  1.0
  O  O8  1  0.42684600  0.85771800  0.85771800  1.0
  O  O9  1  0.39228200  0.39228200  0.82315400  1.0
  O  O10  1  0.82315400  0.39228200  0.39228200  1.0
  O  O11  1  0.39228200  0.39228200  0.39228200  1.0
  O  O12  1  0.85771800  0.85771800  0.42684600  1.0
  O  O13  1  0.39228200  0.82315400  0.39228200  1.0

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