Hf(ScH3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201500 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Hf(ScH3)3

MP-ID

mp-3201500

Elements

Sites

Density

5.0215

g/cm³

Volume

106.62

Å³

Cell a

3.3366

Cell b

5.8221

Cell c

8.2245

α Angle

118.47

β Angle

90.01

γ Angle

124.89

Space Group

Pmmm

Point Group

mmm

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
13.23	6.6919	100.0	(0,0,1)
18.58	4.7753	49.9	(0,1,-1)
22.87	3.8888	33.3	(0,1,-2)
22.89	3.8855	33.3	(0,1,0)
26.64	3.3459	22.6	(0,0,2)
26.72	3.3366	22.4	(1,-1,0)
29.92	2.9868	16.6	(1,-1,1)
29.93	2.9852	16.6	(1,-1,-1)
32.67	2.7414	74.2	(0,1,-3)
32.69	2.7391	74.0	(0,1,1)
32.72	2.7367	73.8	(1,0,-1)
32.76	2.7335	73.6	(1,-2,1)
35.44	2.5331	10.7	(1,0,0)
35.44	2.5330	10.6	(1,0,-2)
35.46	2.5315	10.7	(1,-2,2)
35.49	2.5296	10.6	(1,-2,0)
37.67	2.3877	47.3	(0,2,-2)
38.07	2.3635	45.9	(1,-1,2)
38.10	2.3618	45.8	(1,-1,-2)
40.08	2.2494	7.3	(0,2,-3)
40.11	2.2482	7.3	(0,2,-1)
40.44	2.2306	7.9	(0,0,3)
42.68	2.1184	6.4	(1,0,1)
42.68	2.1183	6.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.65818

eV/atom

Energy/atom

-9.15379

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1538

eV/atom

Volume/atom

8.20

Å³

c/a Ratio

2.4650

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

H · 0.692

Element Family

Alkali-AlkEarth

Solute Fraction

0.308

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7903

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5703

J/mol·K

Ω Parameter

5.2584

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

93.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3949

smaller = more stable mixing

VEC

1.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.660

Family

H-rich Multi-Component

Matrix Element

H · 0.692

Related Tasks

Related computation task IDs (1)

aaahadyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201500

Reference Citation

The crystal structure and related material properties of Hf(ScH3)3 were obtained from the Materials Project database (MP-ID: mp-3201500, 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_Hf(ScH3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33657932
_cell_length_b   5.82209198
_cell_length_c   8.22450571
_cell_angle_alpha   118.47262877
_cell_angle_beta   90.00893750
_cell_angle_gamma   124.89459131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(ScH3)3
_chemical_formula_sum   'Hf1 Sc3 H9'
_cell_volume   106.62329040
_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  0.82511073  0.94876624  0.19456443  1.0
  Sc  Sc1  1  0.07774209  0.70166617  0.44777729  1.0
  Sc  Sc2  1  0.32210774  0.44605564  0.69456226  1.0
  Sc  Sc3  1  0.57196357  0.19541591  0.94146369  1.0
  H  H4  1  0.58989988  0.21360159  0.69448120  1.0
  H  H5  1  0.05977956  0.68409287  0.69469791  1.0
  H  H6  1  0.57019497  0.19390342  0.19464195  1.0
  H  H7  1  0.34219951  0.46595845  0.95408730  1.0
  H  H8  1  0.30817188  0.43179819  0.43612490  1.0
  H  H9  1  0.82959349  0.95388662  0.69437110  1.0
  H  H10  1  0.08001572  0.70358105  0.19456675  1.0
  H  H11  1  0.82258765  0.94688040  0.43497791  1.0
  H  H12  1  0.82566920  0.94879948  0.95303929  1.0

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