Zr2Ti3Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201581 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zr2Ti3Os

MP-ID

mp-3201581

Elements

Sites

Density

7.7894

g/cm³

Volume

110.06

Å³

Cell a

5.6329

Cell b

5.6329

Cell c

5.1593

α Angle

56.91

β Angle

56.91

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
19.64	4.5199	21.6	(1,1,1)
22.19	4.0053	15.8	(0,0,1)
23.49	3.7871	26.6	(1,1,0)
31.77	2.8165	70.0	(2,1,1)
35.08	2.5579	1.2	(1,0,-1)
37.63	2.3904	3.1	(2,2,1)
39.10	2.3039	100.0	(2,1,0)
39.89	2.2600	38.3	(2,2,2)
41.91	2.1558	41.5	(1,1,-1)
45.28	2.0026	8.6	(0,0,2)
48.05	1.8935	4.1	(2,2,0)
50.05	1.8225	3.9	(3,2,2)
51.87	1.7627	6.9	(3,2,1)
53.53	1.7119	5.2	(2,0,-1)
56.37	1.6321	5.2	(2,1,-1)
56.60	1.6261	13.7	(3,3,2)
56.86	1.6192	1.4	(1,0,-2)
61.55	1.5067	25.8	(3,3,1)
63.61	1.4629	23.6	(3,2,0)
64.97	1.4355	9.0	(1,1,-2)
66.38	1.4082	13.2	(4,2,2)
66.38	1.4082	6.6	(2,-2,0)
70.94	1.3285	4.6	(4,2,1)
71.47	1.3199	1.4	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.31418

eV/atom

Energy/atom

-23.19720

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1972

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

0.9159

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.795%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2927

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.380

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (1)

aaahaebt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201581

Reference Citation

The crystal structure and related material properties of Zr2Ti3Os were obtained from the Materials Project database (MP-ID: mp-3201581, 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_Zr2Ti3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63290740
_cell_length_b   5.63290755
_cell_length_c   5.15933584
_cell_angle_alpha   56.91417928
_cell_angle_beta   56.91417903
_cell_angle_gamma   59.99999730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ti3Os
_chemical_formula_sum   'Zr2 Ti3 Os1'
_cell_volume   110.05956398
_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  0.24967732  0.24967732  0.25096705  1.0
  Zr  Zr1  1  0.00032268  0.00032268  0.99903295  1.0
  Ti  Ti2  1  0.62500000  0.12500000  0.62500000  1.0
  Ti  Ti3  1  0.12500000  0.62500000  0.62500000  1.0
  Ti  Ti4  1  0.62500000  0.62500000  0.62500000  1.0
  Os  Os5  1  0.62500000  0.62500000  0.12500000  1.0

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