Hf(ScGa2)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294503 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Hf(ScGa2)5

MP-ID

mp-3294503

Elements

Sites

Density

6.3619

g/cm³

Volume

574.49

Å³

Cell a

5.7409

Cell b

9.1681

Cell c

10.9150

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
9.65	9.1681	37.4	(0,1,0)
15.43	5.7409	8.1	(1,0,0)
16.24	5.4575	11.9	(0,0,2)
17.45	5.0810	21.5	(1,0,1)
18.92	4.6895	6.9	(0,1,2)
19.36	4.5840	28.6	(0,2,0)
19.98	4.4441	9.4	(1,1,1)
22.48	3.9554	19.7	(1,0,2)
24.51	3.6318	8.2	(1,1,2)
24.86	3.5822	5.3	(1,2,0)
25.37	3.5101	5.3	(0,2,2)
26.18	3.4036	1.2	(1,2,1)
29.06	3.0732	4.1	(1,0,3)
29.22	3.0560	2.7	(0,3,0)
29.84	2.9947	3.7	(1,2,2)
30.68	2.9138	2.2	(1,1,3)
32.25	2.7761	8.2	(2,0,1)
32.82	2.7287	2.4	(0,0,4)
33.21	2.6976	11.0	(1,3,0)
33.61	2.6664	31.2	(0,3,2)
33.73	2.6570	45.6	(2,1,1)
34.24	2.6188	7.7	(1,3,1)
34.29	2.6154	23.0	(0,1,4)
35.16	2.5526	30.4	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.63827

eV/atom

Energy/atom

-14.17400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.1740

eV/atom

Volume/atom

17.95

Å³

c/a Ratio

1.9013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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 · 0.625

Element Family

PostTransition-Noble

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9050

J/mol·K

Ω Parameter

0.2791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.864%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2231

smaller = more stable mixing

VEC

3.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7560

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.625

Related Tasks

Related computation task IDs (1)

aaahflnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294503

Reference Citation

The crystal structure and related material properties of Hf(ScGa2)5 were obtained from the Materials Project database (MP-ID: mp-3294503, 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_Hf(ScGa2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74094242
_cell_length_b   9.16807174
_cell_length_c   10.91496806
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(ScGa2)5
_chemical_formula_sum   'Hf2 Sc10 Ga20'
_cell_volume   574.49157386
_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
  Hf  Hf0  1  0.85790286  0.75000000  0.06993994  1.0
  Hf  Hf1  1  0.64209714  0.75000000  0.56993994  1.0
  Sc  Sc2  1  0.15171593  0.25000000  0.92997572  1.0
  Sc  Sc3  1  0.34828407  0.25000000  0.42997572  1.0
  Sc  Sc4  1  0.88860905  0.50707815  0.35395938  1.0
  Sc  Sc5  1  0.61139095  0.99292185  0.85395938  1.0
  Sc  Sc6  1  0.10807038  0.00677767  0.64656270  1.0
  Sc  Sc7  1  0.39192962  0.49322233  0.14656270  1.0
  Sc  Sc8  1  0.10807038  0.49322233  0.64656270  1.0
  Sc  Sc9  1  0.39192962  0.00677767  0.14656270  1.0
  Sc  Sc10  1  0.88860905  0.99292185  0.35395938  1.0
  Sc  Sc11  1  0.61139095  0.50707815  0.85395938  1.0
  Ga  Ga12  1  0.87658508  0.04922640  0.09355405  1.0
  Ga  Ga13  1  0.62341492  0.45077360  0.59355405  1.0
  Ga  Ga14  1  0.12734693  0.55292907  0.90676092  1.0
  Ga  Ga15  1  0.37265307  0.94707093  0.40676092  1.0
  Ga  Ga16  1  0.12734693  0.94707093  0.90676092  1.0
  Ga  Ga17  1  0.37265307  0.55292907  0.40676092  1.0
  Ga  Ga18  1  0.87658508  0.45077360  0.09355405  1.0
  Ga  Ga19  1  0.62341492  0.04922640  0.59355405  1.0
  Ga  Ga20  1  0.16403773  0.75000000  0.25213358  1.0
  Ga  Ga21  1  0.33596227  0.75000000  0.75213358  1.0
  Ga  Ga22  1  0.83756418  0.25000000  0.74902045  1.0
  Ga  Ga23  1  0.66243582  0.25000000  0.24902045  1.0
  Ga  Ga24  1  0.39036840  0.75000000  0.00571117  1.0
  Ga  Ga25  1  0.10963160  0.75000000  0.50571117  1.0
  Ga  Ga26  1  0.61867423  0.25000000  0.99477255  1.0
  Ga  Ga27  1  0.88132577  0.25000000  0.49477255  1.0
  Ga  Ga28  1  0.61877929  0.75000000  0.29235852  1.0
  Ga  Ga29  1  0.88122071  0.75000000  0.79235852  1.0
  Ga  Ga30  1  0.38231391  0.25000000  0.70441298  1.0
  Ga  Ga31  1  0.11768609  0.25000000  0.20441298  1.0

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