HfSc3(Al3Rh)6

High-Entropy Materials HEA

MP-ID: mp-3296898 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

HfSc3(Al3Rh)6

MP-ID

mp-3296898

Elements

Sites

Density

5.3530

g/cm³

Volume

439.39

Å³

Cell a

7.4066

Cell b

7.4044

Cell c

9.2217

α Angle

90.00

β Angle

90.00

γ Angle

119.68

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
9.59	9.2217	32.7	(0,0,0,1)
13.76	6.4351	19.3	(1,0,-1,0)
13.77	6.4332	12.9	(0,1,-1,0)
13.83	6.4029	18.2	(1,-1,0,0)
16.80	5.2772	18.7	(1,0,-1,1)
16.80	5.2762	20.3	(0,1,-1,1)
16.86	5.2594	18.4	(1,-1,0,1)
19.25	4.6109	58.5	(0,0,0,2)
23.74	3.7480	8.5	(1,0,-1,2)
23.74	3.7477	7.9	(0,1,-1,2)
23.78	3.7416	7.7	(1,-1,0,2)
23.92	3.7208	43.5	(1,1,-2,0)
24.03	3.7032	45.1	(2,-1,-1,0)
24.04	3.7021	40.5	(1,-2,1,0)
25.82	3.4505	12.2	(1,1,-2,1)
25.93	3.4365	13.6	(2,-1,-1,1)
25.93	3.4356	13.0	(1,-2,1,1)
27.73	3.2176	4.3	(2,0,-2,0)
27.73	3.2166	2.1	(0,2,-2,0)
27.87	3.2014	6.5	(2,-2,0,0)
29.05	3.0739	2.1	(0,0,0,3)
29.40	3.0379	7.1	(2,0,-2,1)
29.41	3.0371	13.6	(0,2,-2,1)
29.54	3.0244	4.7	(2,-2,0,1)

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Energy Properties

Formation Energy/atom

-0.85659

eV/atom

Energy/atom

-13.19023

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1902

eV/atom

Volume/atom

15.69

Å³

c/a Ratio

1.2451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Al · 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

0.4353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.599%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3085

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296898

Reference Citation

The crystal structure and related material properties of HfSc3(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3296898, 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_HfSc3(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40658709
_cell_length_b   7.40437082
_cell_length_c   9.22169089
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.67645342
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc3(Al3Rh)6
_chemical_formula_sum   'Hf1 Sc3 Al18 Rh6'
_cell_volume   439.39406977
_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
  Hf  Hf0  1  0.99506618  0.67142492  0.25000000  1.0
  Sc  Sc1  1  0.00522554  0.32676896  0.75000000  1.0
  Sc  Sc2  1  0.67185707  0.99460939  0.25000000  1.0
  Sc  Sc3  1  0.32903293  0.00690046  0.75000000  1.0
  Al  Al4  1  0.12406250  0.12201081  0.25000000  1.0
  Al  Al5  1  0.87478046  0.87487722  0.75000000  1.0
  Al  Al6  1  0.99791584  0.33498090  0.07748007  1.0
  Al  Al7  1  0.00232451  0.66515375  0.92364508  1.0
  Al  Al8  1  0.00232451  0.66515375  0.57635492  1.0
  Al  Al9  1  0.33480870  0.99807834  0.42240933  1.0
  Al  Al10  1  0.99791584  0.33498090  0.42251993  1.0
  Al  Al11  1  0.66493330  0.00168284  0.57625265  1.0
  Al  Al12  1  0.66493330  0.00168284  0.92374735  1.0
  Al  Al13  1  0.33480870  0.99807834  0.07759067  1.0
  Al  Al14  1  0.33170852  0.33182792  0.55584842  1.0
  Al  Al15  1  0.66906817  0.66871004  0.44225598  1.0
  Al  Al16  1  0.66906817  0.66871004  0.05774402  1.0
  Al  Al17  1  0.33170852  0.33182792  0.94415158  1.0
  Al  Al18  1  0.33644004  0.55280339  0.25000000  1.0
  Al  Al19  1  0.66007840  0.44692664  0.75000000  1.0
  Al  Al20  1  0.55554412  0.34221729  0.25000000  1.0
  Al  Al21  1  0.44566956  0.66026770  0.75000000  1.0
  Rh  Rh22  1  0.67340378  0.32838163  0.00083563  1.0
  Rh  Rh23  1  0.32726664  0.67279983  0.00130359  1.0
  Rh  Rh24  1  0.32726664  0.67279983  0.49869641  1.0
  Rh  Rh25  1  0.67340378  0.32838163  0.49916437  1.0
  Rh  Rh26  1  0.99968963  0.99898335  0.00083378  1.0
  Rh  Rh27  1  0.99968963  0.99898335  0.49916622  1.0

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