BaHfMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631521 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaHfMo

MP-ID

mp-631521

Elements

Sites

Density

8.3311

g/cm³

Volume

82.07

Å³

Cell a

4.8779

Cell b

4.8779

Cell c

4.8779

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 14)

2θ	d (Å)	I	hkl
22.32	3.9828	17.3	(1,1,1)
25.83	3.4492	33.4	(1,1,0)
36.85	2.4390	100.0	(2,1,1)
43.51	2.0800	8.8	(2,2,1)
45.55	1.9914	9.9	(2,2,2)
53.10	1.7246	17.3	(2,2,0)
58.30	1.5826	3.6	(3,1,1)
59.97	1.5425	13.3	(3,2,1)
66.39	1.4081	35.5	(3,3,2)
71.00	1.3276	2.7	(3,3,3)
78.42	1.2195	11.2	(4,2,2)
82.77	1.1661	2.7	(4,3,2)
84.21	1.1497	6.6	(4,3,3)
89.95	1.0907	16.6	(4,3,1)

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Energy Properties

Formation Energy/atom

1.18718

eV/atom

Energy/atom

-6.38676

eV/atom

Energy above Hull

1.2731

eV/atom

Uncorrected Energy

-6.3868

eV/atom

Volume/atom

27.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.9956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5292

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.507

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Related Tasks

Related computation task IDs (5)

aaaddrye aaadnzas aaadwpkg aaaesgfq aaafxedz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631521

Reference Citation

The crystal structure and related material properties of BaHfMo were obtained from the Materials Project database (MP-ID: mp-631521, 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_BaHfMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87792522
_cell_length_b   4.87792522
_cell_length_c   4.87792522
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfMo
_chemical_formula_sum   'Ba1 Hf1 Mo1'
_cell_volume   82.07113060
_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  0.75000000  0.75000000  0.75000000  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.25000000  1.0
  Mo  Mo2  1  0.50000000  0.50000000  0.50000000  1.0

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