HfSc2N3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201180 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

HfSc2N3

MP-ID

mp-3201180

Elements

Sites

Density

7.5181

g/cm³

Volume

68.56

Å³

Cell a

5.5223

Cell b

5.5223

Cell c

5.5223

α Angle

146.45

β Angle

131.97

γ Angle

59.85

Space Group

Immm

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
18.54	4.7861	62.9	(1,1,-1)
21.85	4.0683	87.5	(1,0,0)
29.54	3.0242	41.4	(0,1,0)
34.47	2.6018	41.3	(2,1,-1)
34.47	2.6018	41.3	(1,2,-2)
34.50	2.6000	41.2	(1,-1,0)
34.50	2.6000	41.2	(0,0,1)
37.59	2.3930	11.1	(2,2,-2)
39.44	2.2846	38.1	(2,0,-1)
39.98	2.2550	100.0	(1,2,-1)
40.13	2.2472	49.5	(1,-1,1)
44.54	2.0342	7.1	(2,0,0)
44.54	2.0342	7.1	(0,2,-2)
50.61	1.8038	10.0	(2,-1,0)
50.61	1.8038	10.0	(1,0,1)
51.91	1.7613	8.6	(3,2,-2)
51.93	1.7607	4.9	(3,1,-2)
51.93	1.7607	14.7	(2,2,-1)
56.04	1.6412	7.5	(2,3,-2)
56.15	1.6382	3.7	(3,1,-1)
56.15	1.6382	3.7	(1,3,-3)
57.79	1.5954	15.8	(3,3,-3)
57.86	1.5937	15.8	(1,-1,-1)
57.94	1.5918	15.7	(3,0,-1)

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Energy Properties

Formation Energy/atom

-2.20387

eV/atom

Energy/atom

-18.09298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0930

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

1.0000

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

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.451%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8502

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-123.296

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (1)

aaahadmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201180

Reference Citation

The crystal structure and related material properties of HfSc2N3 were obtained from the Materials Project database (MP-ID: mp-3201180, 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_HfSc2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52234268
_cell_length_b   5.52234223
_cell_length_c   5.52234204
_cell_angle_alpha   146.45253414
_cell_angle_beta   131.97490883
_cell_angle_gamma   59.85213179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2N3
_chemical_formula_sum   'Hf1 Sc2 N3'
_cell_volume   68.56399416
_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  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.66769865  0.66769865  1.00000000  1.0
  Sc  Sc2  1  0.33230135  0.33230135  0.00000000  1.0
  N  N3  1  0.83782317  0.33782317  0.50000000  1.0
  N  N4  1  0.50000000  0.00000000  0.50000000  1.0
  N  N5  1  0.16217683  0.66217683  0.50000000  1.0

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