BaHf2As

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631569 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BaHf2As

MP-ID

mp-631569

Elements

Sites

Density

10.3767

g/cm³

Volume

91.09

Å³

Cell a

5.0505

Cell b

5.0505

Cell c

5.0505

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
21.55	4.1237	2.2	(1,1,1)
24.93	3.5712	7.8	(1,1,0)
35.55	2.5252	100.0	(2,1,1)
41.95	2.1535	1.2	(2,2,1)
43.91	2.0618	2.5	(2,2,2)
51.16	1.7856	17.8	(2,2,0)
57.72	1.5971	3.4	(3,2,1)
63.85	1.4579	36.6	(3,3,2)
75.26	1.2626	11.4	(4,2,2)
80.72	1.1904	1.6	(4,3,3)
86.10	1.1293	16.5	(3,2,-1)

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Energy Properties

Formation Energy/atom

0.56062

eV/atom

Energy/atom

-6.06525

eV/atom

Energy above Hull

1.2243

eV/atom

Uncorrected Energy

-6.0653

eV/atom

Volume/atom

22.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6340

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4710

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaaddovl aaadnvya aaadvzkr aaaetgbi aaafjbqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631569

Reference Citation

The crystal structure and related material properties of BaHf2As were obtained from the Materials Project database (MP-ID: mp-631569, 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_BaHf2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05044796
_cell_length_b   5.05044796
_cell_length_c   5.05044796
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2As
_chemical_formula_sum   'Ba1 Hf2 As1'
_cell_volume   91.09083925
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.25000000  1.0
  Hf  Hf2  1  0.75000000  0.75000000  0.75000000  1.0
  As  As3  1  0.00000000  0.00000000  0.00000000  1.0

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