Zr3Ta2Si3O

High-Entropy Materials HEA

MP-ID: mp-3292548 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr3Ta2Si3O

MP-ID

mp-3292548

Elements

Sites

Density

8.6660

g/cm³

Volume

281.99

Å³

Cell a

7.7781

Cell b

7.7781

Cell c

5.3821

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
13.14	6.7361	12.1	(1,0,-1,0)
13.14	6.7361	6.1	(1,-1,0,0)
22.87	3.8891	19.2	(1,1,-2,0)
22.87	3.8891	38.4	(2,-1,-1,0)
26.46	3.3680	26.2	(2,0,-2,0)
28.31	3.1522	15.5	(2,-1,-1,1)
35.25	2.5460	44.9	(3,-1,-2,0)
35.94	2.4990	34.9	(1,0,-1,2)
39.14	2.3015	49.4	(3,-1,-2,1)
40.16	2.2454	49.4	(3,0,-3,0)
40.78	2.2129	100.0	(2,-1,-1,2)
43.02	2.1024	5.2	(2,0,-2,2)
46.71	1.9445	11.1	(4,-2,-2,0)
48.74	1.8682	1.2	(3,1,-4,0)
48.74	1.8682	2.4	(4,-1,-3,0)
49.27	1.8495	1.6	(3,-1,-2,2)
53.12	1.7240	13.7	(3,0,-3,2)
56.49	1.6291	2.2	(2,-1,-1,3)
58.57	1.5761	20.4	(2,2,-4,2)
58.57	1.5761	10.2	(4,-2,-2,2)
59.85	1.5454	5.6	(5,-2,-3,0)
60.31	1.5347	5.8	(3,1,-4,2)
60.31	1.5347	5.8	(4,-1,-3,2)
62.53	1.4853	6.4	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.34644

eV/atom

Energy/atom

-23.31610

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3161

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

0.6920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.5009

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.518%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6291

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292548

Reference Citation

The crystal structure and related material properties of Zr3Ta2Si3O were obtained from the Materials Project database (MP-ID: mp-3292548, 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_Zr3Ta2Si3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77811620
_cell_length_b   7.77811629
_cell_length_c   5.38213643
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ta2Si3O
_chemical_formula_sum   'Zr6 Ta4 Si6 O2'
_cell_volume   281.99032838
_cell_formula_units_Z   2
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  0.24258812  1.00000000  0.75000000  1.0
  Zr  Zr1  1  0.75741188  0.00000000  0.25000000  1.0
  Zr  Zr2  1  1.00000000  0.24258812  0.75000000  1.0
  Zr  Zr3  1  0.00000000  0.75741188  0.25000000  1.0
  Zr  Zr4  1  0.75741188  0.75741188  0.75000000  1.0
  Zr  Zr5  1  0.24258812  0.24258812  0.25000000  1.0
  Ta  Ta6  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta7  1  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta8  1  0.66666700  0.33333300  0.00000000  1.0
  Ta  Ta9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.59393467  0.00000000  0.75000000  1.0
  Si  Si11  1  0.40606533  1.00000000  0.25000000  1.0
  Si  Si12  1  0.00000000  0.59393467  0.75000000  1.0
  Si  Si13  1  1.00000000  0.40606533  0.25000000  1.0
  Si  Si14  1  0.40606533  0.40606533  0.75000000  1.0
  Si  Si15  1  0.59393467  0.59393467  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.50000000  1.0
  O  O17  1  0.00000000  0.00000000  0.00000000  1.0

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