TiCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756083 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TiCrO3

MP-ID

mp-756083

Elements

Sites

Density

4.3842

g/cm³

Volume

336.02

Å³

Cell a

5.2094

Cell b

5.2325

Cell c

14.2091

α Angle

92.13

β Angle

90.62

γ Angle

119.70

Space Group

Point Group

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
12.47	7.0956	59.8	(0,0,2)
22.73	3.9120	14.0	(0,1,-2)
22.96	3.8734	16.5	(1,0,-2)
23.19	3.8349	16.1	(1,-1,2)
23.52	3.7830	18.5	(1,-1,-2)
23.68	3.7569	18.4	(1,0,2)
23.78	3.7419	19.1	(0,1,2)
25.10	3.5478	91.5	(0,0,4)
27.52	3.2415	1.5	(1,-1,-3)
31.23	2.8643	55.6	(0,1,-4)
31.52	2.8382	61.5	(1,0,-4)
31.85	2.8100	49.7	(1,-1,4)
32.33	2.7692	50.9	(1,-1,-4)
32.60	2.7469	45.3	(1,0,4)
32.79	2.7314	44.7	(0,1,4)
34.23	2.6194	100.0	(1,1,0)
34.30	2.6144	97.3	(1,-2,0)
34.43	2.6046	97.2	(2,-1,0)
36.18	2.4831	1.8	(1,-2,2)
36.51	2.4614	2.8	(0,1,-5)
36.82	2.4413	1.8	(1,0,-5)
36.89	2.4366	3.1	(2,-1,2)
37.08	2.4243	3.7	(1,-2,-2)
37.15	2.4201	5.5	(1,1,2)

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Energy Properties

Formation Energy/atom

-2.76997

eV/atom

Energy/atom

-9.24845

eV/atom

Energy above Hull

0.1237

eV/atom

Uncorrected Energy

-8.4365

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

2.7276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071450

μB/Å³

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

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

0.0697

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.241%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9022

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-97.120

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaadzdsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756083

Reference Citation

The crystal structure and related material properties of TiCrO3 were obtained from the Materials Project database (MP-ID: mp-756083, 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_TiCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20941500
_cell_length_b   5.23251386
_cell_length_c   14.20909848
_cell_angle_alpha   92.12796905
_cell_angle_beta   90.62049100
_cell_angle_gamma   119.69751224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrO3
_chemical_formula_sum   'Ti6 Cr6 O18'
_cell_volume   336.02093158
_cell_formula_units_Z   6
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
  Ti  Ti0  1  0.34070800  0.66839600  0.15171000  1.0
  Ti  Ti1  1  0.00480900  0.99215100  0.20008100  1.0
  Ti  Ti2  1  0.00798700  0.00603600  0.69987900  1.0
  Ti  Ti3  1  0.31220800  0.66042200  0.36616600  1.0
  Ti  Ti4  1  0.67180600  0.34840800  0.65176900  1.0
  Ti  Ti5  1  0.65342900  0.31306300  0.86649800  1.0
  Cr  Cr6  1  0.33063300  0.65452100  0.85139300  1.0
  Cr  Cr7  1  0.00159500  0.99479500  0.99398200  1.0
  Cr  Cr8  1  0.99083700  0.00491500  0.49389200  1.0
  Cr  Cr9  1  0.34217500  0.68361100  0.64603400  1.0
  Cr  Cr10  1  0.67763800  0.33434200  0.14653400  1.0
  Cr  Cr11  1  0.65036000  0.32115200  0.35211400  1.0
  O  O12  1  0.98001100  0.29693600  0.59635300  1.0
  O  O13  1  0.96283700  0.29383700  0.91716300  1.0
  O  O14  1  0.37059500  0.34170500  0.75703300  1.0
  O  O15  1  0.72504800  0.70511100  0.59606100  1.0
  O  O16  1  0.67975700  0.65196800  0.91901600  1.0
  O  O17  1  0.00695300  0.65749200  0.74748300  1.0
  O  O18  1  0.66545000  0.02802400  0.74111300  1.0
  O  O19  1  0.30353800  0.05209100  0.59564900  1.0
  O  O20  1  0.33803000  0.00918100  0.91936600  1.0
  O  O21  1  0.69662000  0.97003000  0.09667500  1.0
  O  O22  1  0.64635200  0.97084900  0.41983300  1.0
  O  O23  1  0.33718700  0.97114900  0.25900000  1.0
  O  O24  1  0.01959800  0.36148800  0.24289200  1.0
  O  O25  1  0.28938000  0.30369200  0.09633900  1.0
  O  O26  1  0.29191600  0.33660500  0.41574600  1.0
  O  O27  1  0.65296300  0.65562300  0.24474900  1.0
  O  O28  1  0.00047100  0.67249800  0.42007600  1.0
  O  O29  1  0.04867800  0.73971000  0.09540200  1.0

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