Ti(CrTe2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025207 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti(CrTe2)2

MP-ID

mp-1025207

Elements

Sites

Density

6.2789

g/cm³

Volume

175.14

Å³

Cell a

7.4126

Cell b

7.4126

Cell c

7.0783

α Angle

62.18

β Angle

62.18

γ Angle

30.98

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.17	6.2498	8.2	(1,1,0)
14.30	6.1929	2.0	(0,0,1)
14.46	6.1255	3.3	(1,1,1)
23.57	3.7743	2.4	(1,0,0)
24.94	3.5707	1.6	(2,2,1)
25.16	3.5389	3.5	(1,1,2)
25.78	3.4553	4.2	(1,0,1)
28.56	3.1249	26.2	(2,2,0)
28.83	3.0964	31.8	(0,0,2)
29.16	3.0628	49.6	(2,2,2)
29.46	3.0319	100.0	(1,0,-1)
29.62	3.0160	62.0	(2,1,1)
31.16	2.8701	3.9	(2,1,0)
34.82	2.5766	1.1	(2,1,2)
38.18	2.3574	14.5	(1,1,-2)
38.34	2.3478	1.0	(3,3,1)
38.68	2.3277	20.7	(3,3,2)
38.73	2.3249	36.4	(2,1,-1)
38.98	2.3105	26.1	(3,2,1)
40.28	2.2388	2.2	(1,0,-2)
43.86	2.0643	1.9	(0,0,3)
44.72	2.0267	56.1	(2,1,3)
45.84	1.9796	26.7	(1,-1,0)
47.30	1.9217	1.1	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.60495

eV/atom

Energy/atom

-6.28706

eV/atom

Energy above Hull

0.0359

eV/atom

Uncorrected Energy

-6.0459

eV/atom

Volume/atom

25.02

Å³

c/a Ratio

0.9549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044610

μB/Å³

Elastic Properties

K_VRH

47.988

GPa

G_VRH

32.833

GPa

Young's Modulus E

80.207

GPa

Poisson Ratio ν

0.221

Pugh Ratio K/G

1.462

Vickers Hardness Est.

6.891

GPa

Ductility

Ductile

Anisotropy

0.331

Lame λ

26.099

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 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

9.1292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.725%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2404

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

Te-rich Multi-Component

Matrix Element

Te · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3310

Homogeneous Poisson ν

0.2210

Debye Temperature

420.7

Sound Velocity

2,530.4

m/s

Homogeneity

0.2210

Related Tasks

Related computation task IDs (5)

aaadmqip aaaeaiqi aaaeucme aaaezrwf aaafsklq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025207

Reference Citation

The crystal structure and related material properties of Ti(CrTe2)2 were obtained from the Materials Project database (MP-ID: mp-1025207, 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_Ti(CrTe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41259598
_cell_length_b   7.41259598
_cell_length_c   7.07828012
_cell_angle_alpha   62.18007529
_cell_angle_beta   62.18007529
_cell_angle_gamma   30.97819703
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(CrTe2)2
_chemical_formula_sum   'Ti1 Cr2 Te4'
_cell_volume   175.14458935
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.74121000  0.74121000  0.27552600  1.0
  Cr  Cr2  1  0.25879000  0.25879000  0.72447400  1.0
  Te  Te3  1  0.87762700  0.87762700  0.44869000  1.0
  Te  Te4  1  0.12237300  0.12237300  0.55131000  1.0
  Te  Te5  1  0.63393400  0.63393400  0.03058000  1.0
  Te  Te6  1  0.36606600  0.36606600  0.96942000  1.0

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