Hf3BeAs2Ru3

High-Entropy Materials HEA

MP-ID: mp-3294731 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf3BeAs2Ru3

MP-ID

mp-3294731

Elements

Sites

Density

12.0330

g/cm³

Volume

275.32

Å³

Cell a

7.5534

Cell b

7.5534

Cell c

7.5534

α Angle

127.88

β Angle

122.89

γ Angle

80.96

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
15.42	5.7467	5.1	(1,0,-1)
15.42	5.7453	2.6	(1,1,-1)
24.66	3.6105	1.3	(1,-1,1)
26.87	3.3181	16.9	(1,-1,-1)
26.88	3.3173	33.8	(2,1,-2)
29.21	3.0572	11.7	(1,-2,1)
29.21	3.0572	3.9	(1,0,1)
29.21	3.0570	7.9	(0,2,-2)
31.13	2.8734	2.7	(2,0,-2)
31.13	2.8726	1.4	(2,2,-2)
36.79	2.4431	100.0	(2,-2,0)
36.79	2.4428	99.9	(1,2,-3)
36.79	2.4428	99.9	(3,0,-1)
40.11	2.2483	73.1	(3,-1,-1)
40.11	2.2479	18.3	(1,3,-3)
40.11	2.2479	18.3	(3,1,-1)
41.57	2.1722	39.9	(2,-1,-2)
41.58	2.1718	40.0	(3,1,-3)
41.59	2.1716	39.9	(3,2,-3)
47.46	1.9156	33.8	(3,0,-3)
47.48	1.9151	16.8	(3,3,-3)
48.94	1.8613	6.4	(2,-3,0)
48.94	1.8611	1.6	(2,2,-4)
48.94	1.8611	4.7	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.89409

eV/atom

Energy/atom

-28.16974

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1697

eV/atom

Volume/atom

15.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.8497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.583%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4171

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294731

Reference Citation

The crystal structure and related material properties of Hf3BeAs2Ru3 were obtained from the Materials Project database (MP-ID: mp-3294731, 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_Hf3BeAs2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55341201
_cell_length_b   7.55341241
_cell_length_c   7.55341263
_cell_angle_alpha   127.88278220
_cell_angle_beta   122.89056776
_cell_angle_gamma   80.96230935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3BeAs2Ru3
_chemical_formula_sum   'Hf6 Be2 As4 Ru6'
_cell_volume   275.31797338
_cell_formula_units_Z   2
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  0.44724828  0.64780744  0.70055916  1.0
  Hf  Hf1  1  0.55275172  0.25331088  0.20055916  1.0
  Hf  Hf2  1  0.74994832  0.85933615  0.60938783  1.0
  Hf  Hf3  1  0.25005168  0.85944052  0.10938783  1.0
  Hf  Hf4  1  0.05312743  0.25334847  0.70022104  1.0
  Hf  Hf5  1  0.94687257  0.64709362  0.20022104  1.0
  Be  Be6  1  0.25047628  0.25381359  0.50333831  1.0
  Be  Be7  1  0.74952372  0.25286102  0.00333831  1.0
  As  As8  1  0.33325752  0.58656149  0.25314470  1.0
  As  As9  1  0.66674248  0.91988718  0.25330398  1.0
  As  As10  1  0.16658320  0.91988718  0.75314470  1.0
  As  As11  1  0.83341680  0.58656149  0.75330398  1.0
  Ru  Ru12  1  0.50000000  0.49246573  0.99246573  1.0
  Ru  Ru13  1  0.00000000  0.49246573  0.49246573  1.0
  Ru  Ru14  1  0.11907519  0.25323025  0.13322519  1.0
  Ru  Ru15  1  0.88092481  0.01414900  0.13415406  1.0
  Ru  Ru16  1  0.37999494  0.01414900  0.63322519  1.0
  Ru  Ru17  1  0.62000506  0.25323025  0.63415406  1.0

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