ZrReSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079238 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrReSi

MP-ID

mp-1079238

Elements

Sites

Density

10.5483

g/cm³

Volume

144.29

Å³

Cell a

6.9749

Cell b

6.9749

Cell c

3.4246

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
14.66	6.0405	26.2	(1,0,-1,0)
25.54	3.4875	49.3	(2,-1,-1,0)
26.02	3.4246	16.5	(0,0,0,1)
29.99	2.9791	24.3	(1,0,-1,1)
36.78	2.4435	100.0	(2,-1,-1,1)
36.78	2.4435	50.0	(1,1,-2,1)
39.47	2.2831	68.0	(3,-1,-2,0)
39.47	2.2831	34.0	(2,1,-3,0)
39.79	2.2652	58.8	(2,0,-2,1)
45.02	2.0135	8.2	(3,-3,0,0)
45.02	2.0135	16.3	(3,0,-3,0)
47.89	1.8996	28.7	(3,-1,-2,1)
47.89	1.8996	14.3	(2,1,-3,1)
52.74	1.7357	1.3	(3,0,-3,1)
53.52	1.7123	21.7	(0,0,0,2)
54.80	1.6753	2.6	(4,-3,-1,0)
54.80	1.6753	2.6	(4,-1,-3,0)
54.80	1.6753	2.6	(3,1,-4,0)
55.80	1.6474	1.9	(1,0,-1,2)
59.49	1.5539	3.5	(4,-2,-2,1)
59.49	1.5539	1.8	(2,2,-4,1)
60.21	1.5370	9.9	(2,-1,-1,2)
61.39	1.5101	4.5	(4,-4,0,0)
61.39	1.5101	9.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.74515

eV/atom

Energy/atom

-9.55219

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8312

eV/atom

Volume/atom

16.03

Å³

c/a Ratio

0.4910

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

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.6231

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2687

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.542

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmvhy aaadrboa aaaelzqk aaaeulus aaafcpqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079238

Reference Citation

The crystal structure and related material properties of ZrReSi were obtained from the Materials Project database (MP-ID: mp-1079238, 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…

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Raw CIF Data

# generated using pymatgen
data_ZrReSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97492549
_cell_length_b   6.97492549
_cell_length_c   3.42462990
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReSi
_chemical_formula_sum   'Zr3 Re3 Si3'
_cell_volume   144.28572110
_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
  Zr  Zr0  1  0.40411927  0.00000000  0.50000000  1.0
  Zr  Zr1  1  0.00000000  0.40411927  0.50000000  1.0
  Zr  Zr2  1  0.59588073  0.59588073  0.50000000  1.0
  Re  Re3  1  0.74563422  0.00000000  0.00000000  1.0
  Re  Re4  1  0.00000000  0.74563422  0.00000000  1.0
  Re  Re5  1  0.25436578  0.25436578  0.00000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si8  1  -0.00000000  0.00000000  0.50000000  1.0

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