ZrTiTe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8677 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

ZrTiTe4

MP-ID

mp-8677

Elements

Sites

Density

5.8897

g/cm³

Volume

183.12

Å³

Cell a

3.9249

Cell b

6.8686

Cell c

6.7926

α Angle

89.88

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
12.89	6.8686	21.5	(0,1,0)
18.39	4.8248	1.4	(0,1,-1)
25.94	3.4343	26.1	(0,2,0)
26.15	3.4078	1.4	(1,1,0)
26.22	3.3984	4.7	(1,0,1)
26.24	3.3963	2.0	(0,0,2)
29.11	3.0674	1.5	(0,2,1)
29.31	3.0472	100.0	(1,1,1)
29.31	3.0469	12.2	(0,1,2)
29.33	3.0447	24.7	(1,1,-1)
29.36	3.0420	50.3	(0,1,-2)
34.94	2.5682	2.0	(1,0,2)
37.19	2.4173	12.1	(0,2,2)
37.20	2.4168	23.5	(1,2,1)
37.24	2.4144	25.5	(1,2,-1)
37.27	2.4124	11.4	(0,2,-2)
39.35	2.2895	1.6	(0,3,0)
41.99	2.1517	1.4	(0,1,3)
46.26	1.9624	17.5	(2,0,0)
46.29	1.9612	33.8	(1,0,3)
47.87	1.9002	12.0	(0,3,2)
47.88	1.8997	6.7	(1,3,1)
47.93	1.8979	24.5	(1,3,-1)
47.97	1.8966	3.5	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.93211

eV/atom

Energy/atom

-23.82485

eV/atom

Energy above Hull

0.0144

eV/atom

Uncorrected Energy

-23.8249

eV/atom

Volume/atom

30.52

Å³

c/a Ratio

1.7306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

14.309

GPa

G_VRH

12.148

GPa

Young's Modulus E

28.405

GPa

Poisson Ratio ν

0.169

Pugh Ratio K/G

1.178

Vickers Hardness Est.

4.117

GPa

Ductility

Ductile

Anisotropy

5.767

Lame λ

6.210

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.113%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3193

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Te-rich Multi-Component

Matrix Element

Te · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.7670

Homogeneous Poisson ν

0.1690

Debye Temperature

251.6

Sound Velocity

1,580.4

m/s

Homogeneity

0.1690

Related Tasks

Related computation task IDs (5)

aaadmlfh aaadsqfd aaaellgj aaaeunhu aaafjjwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8677

Reference Citation

The crystal structure and related material properties of ZrTiTe4 were obtained from the Materials Project database (MP-ID: mp-8677, 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_ZrTiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92488418
_cell_length_b   6.86860222
_cell_length_c   6.79255489
_cell_angle_alpha   89.88296451
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiTe4
_chemical_formula_sum   'Zr1 Ti1 Te4'
_cell_volume   183.11649295
_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
  Zr  Zr0  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  -0.00000000  1.0
  Te  Te2  1  0.50000000  0.75296373  0.84442567  1.0
  Te  Te3  1  0.50000000  0.24703627  0.15557433  1.0
  Te  Te4  1  0.00000000  0.74437583  0.32373883  1.0
  Te  Te5  1  0.00000000  0.25562417  0.67626117  1.0

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