HfSi2Br

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631455 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfSi2Br

MP-ID

mp-631455

Elements

Sites

Density

6.7013

g/cm³

Volume

77.95

Å³

Cell a

4.7948

Cell b

4.7948

Cell c

4.7948

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 13)

2θ	d (Å)	I	hkl
22.71	3.9149	20.6	(1,1,1)
26.29	3.3904	50.7	(1,1,0)
37.52	2.3974	100.0	(2,1,1)
44.30	2.0445	11.5	(2,2,1)
46.39	1.9575	15.0	(2,2,2)
54.10	1.6952	17.2	(2,2,0)
59.41	1.5556	5.0	(3,2,2)
61.12	1.5163	19.9	(3,2,1)
67.69	1.3841	35.2	(3,3,2)
72.42	1.3050	3.7	(3,3,3)
80.05	1.1987	11.1	(4,2,2)
84.54	1.1462	3.7	(4,3,2)
86.02	1.1302	9.8	(4,3,3)

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Energy Properties

Formation Energy/atom

0.45932

eV/atom

Energy/atom

-5.15187

eV/atom

Energy above Hull

1.3200

eV/atom

Uncorrected Energy

-5.0184

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

71.520

GPa

G_VRH

-165.072

GPa

Young's Modulus E

GPa

Poisson Ratio ν

5.504

Pugh Ratio K/G

-0.433

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

15.120

Lame λ

181.568

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5981

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

15.1200

Homogeneous Poisson ν

5.5040

Homogeneity

5.5040

Related Tasks

Related computation task IDs (5)

aaaddpax aaadmhtm aaadwpom aaaetird aaafjbaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631455

Reference Citation

The crystal structure and related material properties of HfSi2Br were obtained from the Materials Project database (MP-ID: mp-631455, 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_HfSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79480764
_cell_length_b   4.79480764
_cell_length_c   4.79480764
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Br
_chemical_formula_sum   'Hf1 Si2 Br1'
_cell_volume   77.94685005
_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  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si2  1  0.75000000  0.75000000  0.75000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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