Y3Hf(Ga3Rh)6

High-Entropy Materials HEA

MP-ID: mp-3293071 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y3Hf(Ga3Rh)6

MP-ID

mp-3293071

Elements

Sites

Density

8.4734

g/cm³

Volume

454.19

Å³

Cell a

7.4652

Cell b

7.4499

Cell c

9.4148

α Angle

90.00

β Angle

90.00

γ Angle

119.84

Space Group

Point Group

Crystal System

Monoclinic

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
9.39	9.4148	10.6	(0,0,1)
13.67	6.4756	2.3	(1,0,0)
13.70	6.4624	3.9	(0,1,0)
13.72	6.4531	2.5	(1,-1,0)
16.62	5.3354	5.2	(1,0,1)
16.64	5.3280	1.6	(0,1,1)
16.66	5.3228	4.1	(1,-1,1)
18.85	4.7074	14.0	(0,0,2)
23.38	3.8049	1.6	(0,1,2)
23.39	3.8030	1.0	(1,-1,2)
23.80	3.7380	4.6	(1,1,0)
23.84	3.7326	4.5	(2,-1,0)
23.89	3.7249	4.1	(1,-2,0)
25.64	3.4742	1.9	(1,1,1)
25.67	3.4698	2.4	(2,-1,1)
25.72	3.4637	2.3	(1,-2,1)
27.55	3.2378	2.8	(2,0,0)
27.65	3.2265	7.6	(2,-2,0)
29.17	3.0618	8.2	(2,0,1)
29.22	3.0562	12.1	(0,2,1)
30.54	2.9273	17.6	(1,1,2)
30.57	2.9247	17.7	(2,-1,2)
30.61	2.9211	19.4	(1,-2,2)
33.59	2.6677	5.9	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.72710

eV/atom

Energy/atom

-17.04423

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0442

eV/atom

Volume/atom

16.22

Å³

c/a Ratio

1.2612

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.4224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.265%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3059

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293071

Reference Citation

The crystal structure and related material properties of Y3Hf(Ga3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3293071, 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_Y3Hf(Ga3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46517217
_cell_length_b   7.44987888
_cell_length_c   9.41477265
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.83674944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Hf(Ga3Rh)6
_chemical_formula_sum   'Y3 Hf1 Ga18 Rh6'
_cell_volume   454.19420051
_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
  Y  Y0  1  0.00295421  0.32955543  0.75000000  1.0
  Y  Y1  1  0.66940989  0.99855130  0.25000000  1.0
  Y  Y2  1  0.33095098  0.00299415  0.75000000  1.0
  Hf  Hf3  1  0.99856979  0.67043978  0.25000000  1.0
  Ga  Ga4  1  0.33423441  0.54629378  0.25000000  1.0
  Ga  Ga5  1  0.66302018  0.45495885  0.75000000  1.0
  Ga  Ga6  1  0.55096126  0.34039243  0.25000000  1.0
  Ga  Ga7  1  0.45345779  0.66152460  0.75000000  1.0
  Ga  Ga8  1  0.00087698  0.33930222  0.08250288  1.0
  Ga  Ga9  1  0.99856960  0.66523153  0.92693615  1.0
  Ga  Ga10  1  0.99856960  0.66523153  0.57306385  1.0
  Ga  Ga11  1  0.32982249  0.99715559  0.41718436  1.0
  Ga  Ga12  1  0.00087698  0.33930222  0.41749712  1.0
  Ga  Ga13  1  0.66552589  0.99727495  0.57733441  1.0
  Ga  Ga14  1  0.66552589  0.99727495  0.92266559  1.0
  Ga  Ga15  1  0.32982249  0.99715559  0.08281564  1.0
  Ga  Ga16  1  0.33568510  0.33560713  0.56281216  1.0
  Ga  Ga17  1  0.66983802  0.66605886  0.42810431  1.0
  Ga  Ga18  1  0.66983802  0.66605886  0.07189569  1.0
  Ga  Ga19  1  0.33568510  0.33560713  0.93718784  1.0
  Ga  Ga20  1  0.12589499  0.12474912  0.25000000  1.0
  Ga  Ga21  1  0.87117633  0.86962719  0.75000000  1.0
  Rh  Rh22  1  0.67122926  0.32816990  0.00172987  1.0
  Rh  Rh23  1  0.32874084  0.67211853  0.00248353  1.0
  Rh  Rh24  1  0.32874084  0.67211853  0.49751647  1.0
  Rh  Rh25  1  0.67122926  0.32816990  0.49827013  1.0
  Rh  Rh26  1  0.99939790  0.99953599  0.00193045  1.0
  Rh  Rh27  1  0.99939790  0.99953599  0.49806955  1.0

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