ZrSnRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080815 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrSnRh

MP-ID

mp-1080815

Elements

Sites

Density

9.0803

g/cm³

Volume

171.63

Å³

Cell a

7.3462

Cell b

7.3462

Cell c

3.6723

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

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
13.92	6.3620	2.7	(1,0,-1,0)
24.23	3.6731	2.4	(2,-1,-1,0)
24.23	3.6731	1.2	(1,1,-2,0)
24.24	3.6723	6.3	(0,0,0,1)
28.06	3.1805	2.9	(1,0,-1,1)
34.54	2.5970	100.0	(2,-1,-1,1)
37.40	2.4046	43.2	(3,-1,-2,0)
37.40	2.4044	26.4	(2,-2,0,1)
37.40	2.4044	52.7	(2,0,-2,1)
42.63	2.1207	55.6	(3,0,-3,0)
45.07	2.0117	12.8	(3,-2,-1,1)
45.07	2.0117	25.7	(3,-1,-2,1)
49.64	1.8366	2.1	(4,-2,-2,0)
49.64	1.8365	1.2	(3,-3,0,1)
49.64	1.8365	2.3	(3,0,-3,1)
49.65	1.8362	24.2	(0,0,0,2)
51.81	1.7645	2.6	(4,-3,-1,0)
51.81	1.7645	5.2	(4,-1,-3,0)
55.98	1.6426	5.9	(4,-2,-2,1)
57.99	1.5905	4.1	(4,0,-4,0)
57.99	1.5904	4.5	(4,-1,-3,1)
63.77	1.4595	4.9	(5,-2,-3,0)
63.77	1.4595	1.1	(4,-4,0,1)
63.77	1.4595	2.1	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.75426

eV/atom

Energy/atom

-7.39478

eV/atom

Energy above Hull

0.0171

eV/atom

Uncorrected Energy

-24.7035

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

0.4999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

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

0.3703

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3947

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.043

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadnedf aaadsmxx aaaeucvw aaafwzws aaagjrqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080815

Reference Citation

The crystal structure and related material properties of ZrSnRh were obtained from the Materials Project database (MP-ID: mp-1080815, 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_ZrSnRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34618425
_cell_length_b   7.34618425
_cell_length_c   3.67230916
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnRh
_chemical_formula_sum   'Zr3 Sn3 Rh3'
_cell_volume   171.63010437
_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  0.39758255  0.39758255  0.50000000  1.0
  Zr  Zr1  1  0.60241745  0.00000000  0.50000000  1.0
  Zr  Zr2  1  0.00000000  0.60241745  0.50000000  1.0
  Sn  Sn3  1  0.73292118  0.73292118  -0.00000000  1.0
  Sn  Sn4  1  0.26707882  0.00000000  0.00000000  1.0
  Sn  Sn5  1  0.00000000  0.26707882  0.00000000  1.0
  Rh  Rh6  1  0.66666700  0.33333300  0.00000000  1.0
  Rh  Rh7  1  0.33333300  0.66666700  -0.00000000  1.0
  Rh  Rh8  1  0.00000000  -0.00000000  0.50000000  1.0

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