TiCr7O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753458 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TiCr7O12

MP-ID

mp-753458

Elements

Sites

Density

4.8456

g/cm³

Volume

206.93

Å³

Cell a

5.0882

Cell b

5.4670

Cell c

7.4756

α Angle

95.67

β Angle

90.05

γ Angle

90.00

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
23.92	3.7195	56.1	(0,0,2)
23.94	3.7164	56.3	(1,-1,0)
23.95	3.7159	56.4	(1,1,0)
32.89	2.7232	100.0	(1,1,-2)
32.91	2.7216	99.7	(1,-1,2)
32.93	2.7201	99.7	(0,2,0)
35.26	2.5452	86.8	(1,-1,-2)
35.28	2.5441	86.7	(2,0,0)
35.29	2.5436	86.5	(1,1,2)
39.04	2.3070	12.8	(0,2,-2)
40.45	2.2298	12.3	(1,0,-3)
40.48	2.2283	15.4	(1,0,3)
40.48	2.2283	15.4	(2,1,-1)
40.50	2.2275	12.3	(2,-1,1)
40.50	2.2274	15.3	(1,-2,-1)
40.51	2.2267	12.3	(1,2,1)
43.06	2.1007	3.8	(2,0,-2)
43.09	2.0991	3.7	(2,0,2)
43.10	2.0990	3.9	(0,2,2)
48.98	1.8597	41.6	(0,0,4)
49.02	1.8582	41.4	(2,-2,0)
49.03	1.8579	41.3	(2,2,0)
53.58	1.7104	39.6	(1,1,-4)
53.61	1.7095	38.3	(1,-1,4)

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Energy Properties

Formation Energy/atom

-2.46020

eV/atom

Energy/atom

-9.20232

eV/atom

Energy above Hull

0.0382

eV/atom

Uncorrected Energy

-8.0905

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.4692

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.9948

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106290

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

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.2497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8797

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (2)

aaabxzhz aaadxrbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753458

Reference Citation

The crystal structure and related material properties of TiCr7O12 were obtained from the Materials Project database (MP-ID: mp-753458, 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_TiCr7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08820000
_cell_length_b   5.46695801
_cell_length_c   7.47557814
_cell_angle_alpha   95.67222672
_cell_angle_beta   90.04823970
_cell_angle_gamma   90.00269346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr7O12
_chemical_formula_sum   'Ti1 Cr7 O12'
_cell_volume   206.92970332
_cell_formula_units_Z   1
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  0.00039600  0.70491200  0.14663100  1.0
  Cr  Cr1  1  0.50084600  0.80222300  0.84785100  1.0
  Cr  Cr2  1  0.99927000  0.29950200  0.84931400  1.0
  Cr  Cr3  1  0.99986100  0.69856100  0.64990400  1.0
  Cr  Cr4  1  0.49984500  0.20005300  0.65023700  1.0
  Cr  Cr5  1  0.50089400  0.79932000  0.35135500  1.0
  Cr  Cr6  1  0.99925100  0.30143800  0.35035300  1.0
  Cr  Cr7  1  0.50007800  0.20001600  0.15065900  1.0
  O  O8  1  0.69932500  0.50018500  0.75011600  1.0
  O  O9  1  0.14949200  0.65220300  0.90552200  1.0
  O  O10  1  0.34925700  0.85073500  0.59868800  1.0
  O  O11  1  0.34901200  0.15007700  0.89964900  1.0
  O  O12  1  0.84952700  0.65031500  0.39948200  1.0
  O  O13  1  0.80156900  0.00069400  0.74930100  1.0
  O  O14  1  0.15068200  0.35013000  0.60016700  1.0
  O  O15  1  0.65710300  0.84361000  0.09961700  1.0
  O  O16  1  0.64969000  0.14995100  0.40060800  1.0
  O  O17  1  0.85327100  0.35002300  0.10023300  1.0
  O  O18  1  0.29746500  0.50218800  0.25127200  1.0
  O  O19  1  0.19316700  0.99386400  0.24904200  1.0

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