TiCrAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079641 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiCrAs

MP-ID

mp-1079641

Elements

Sites

Density

6.8753

g/cm³

Volume

126.64

Å³

Cell a

3.3318

Cell b

6.6250

Cell c

6.6250

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
15.44	5.7375	1.6	(0,1,-1,0)
26.76	3.3318	6.2	(1,0,-1,0)
26.92	3.3125	8.1	(0,1,-1,1)
26.92	3.3125	16.3	(0,2,-2,-1)
31.04	2.8812	9.9	(1,1,-2,0)
31.04	2.8812	5.0	(1,1,-2,-1)
38.32	2.3491	75.6	(1,1,-2,1)
41.54	2.1739	100.0	(1,2,-3,0)
41.65	2.1686	36.0	(0,2,-2,1)
47.54	1.9125	54.0	(0,0,0,3)
50.20	1.8175	17.3	(1,1,-2,2)
50.20	1.8175	34.6	(1,-1,0,3)
55.13	1.6659	23.3	(2,0,-2,0)
55.39	1.6587	2.0	(1,3,-4,0)
55.39	1.6587	1.0	(1,3,-4,-3)
55.48	1.6563	2.9	(0,2,-2,2)
55.48	1.6563	5.7	(0,4,-4,-2)
57.95	1.5913	1.7	(0,1,-1,3)
57.95	1.5913	3.5	(0,4,-4,-1)
62.40	1.4883	5.3	(2,1,-3,1)
62.64	1.4831	1.3	(1,2,-3,-4)
64.94	1.4359	2.0	(1,1,-2,3)
64.94	1.4359	2.0	(1,4,-5,-1)
64.94	1.4359	2.0	(1,-3,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.58478

eV/atom

Energy/atom

-7.99100

eV/atom

Energy above Hull

0.0250

eV/atom

Uncorrected Energy

-7.9910

eV/atom

Volume/atom

14.07

Å³

c/a Ratio

1.9885

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0550

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

5.0996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.108%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2778

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmcv aaadsvwd aaaeqsbm aaafadei aaafwwtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079641

Reference Citation

The crystal structure and related material properties of TiCrAs were obtained from the Materials Project database (MP-ID: mp-1079641, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiCrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33175700
_cell_length_b   6.62503695
_cell_length_c   6.62503695
_cell_angle_alpha   119.99998954
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrAs
_chemical_formula_sum   'Ti3 Cr3 As3'
_cell_volume   126.64282985
_cell_formula_units_Z   3
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  0.50000000  0.59521000  0.59521000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.40479000  1.0
  Ti  Ti2  1  0.50000000  0.40479000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.25737900  0.25737900  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.74262100  1.0
  Cr  Cr5  1  0.00000000  0.74262100  0.00000000  1.0
  As  As6  1  0.00000000  0.66666700  0.33333300  1.0
  As  As7  1  0.00000000  0.33333300  0.66666700  1.0
  As  As8  1  0.50000000  0.00000000  0.00000000  1.0

Get direct link