Hf5BeAs3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294392 · Space group: Pnma (#62)
Basic Information
Formula
Hf5BeAs3
MP-ID
mp-3294392
Elements
3
Sites
36
Density
11.6251
g/cm³
Volume
643.48
ų
Cell a
3.6376
Å
Cell b
10.1980
Å
Cell c
17.3461
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.06 | 8.7913 | 1.4 | (0,1,1) |
| 13.40 | 6.6068 | 3.9 | (0,1,2) |
| 17.63 | 5.0298 | 9.4 | (0,1,3) |
| 22.28 | 3.9907 | 4.9 | (0,1,4) |
| 23.26 | 3.8244 | 6.6 | (0,2,3) |
| 26.01 | 3.4262 | 11.4 | (1,1,0) |
| 26.52 | 3.3613 | 2.4 | (1,1,1) |
| 26.57 | 3.3545 | 11.6 | (1,0,2) |
| 26.72 | 3.3359 | 14.6 | (0,3,1) |
| 26.99 | 3.3034 | 9.6 | (0,2,4) |
| 27.15 | 3.2844 | 1.4 | (0,1,5) |
| 28.00 | 3.1866 | 11.0 | (1,1,2) |
| 28.20 | 3.1649 | 11.5 | (0,3,2) |
| 30.32 | 2.9476 | 100.0 | (1,1,3) |
| 30.51 | 2.9304 | 1.1 | (0,3,3) |
| 31.18 | 2.8683 | 33.4 | (0,2,5) |
| 31.93 | 2.8025 | 4.5 | (1,2,2) |
| 32.18 | 2.7814 | 19.3 | (0,1,6) |
| 33.33 | 2.6884 | 73.1 | (1,1,4) |
| 34.01 | 2.6357 | 76.6 | (1,2,3) |
| 35.20 | 2.5495 | 7.5 | (0,4,0) |
| 35.59 | 2.5224 | 4.8 | (0,4,1) |
| 35.70 | 2.5149 | 64.3 | (0,2,6) |
| 36.17 | 2.4837 | 87.2 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.93920
eV/atom
Energy/atom
-31.40783
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.4078
eV/atom
Volume/atom
17.87
ų
c/a Ratio
4.7685
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
5.1444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.997%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4021
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.921
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.503
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294392
Reference Citation
The crystal structure and related material properties of Hf5BeAs3 were obtained from the Materials Project database (MP-ID: mp-3294392, 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_Hf5BeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63763556
_cell_length_b 10.19802159
_cell_length_c 17.34612774
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5BeAs3
_chemical_formula_sum 'Hf20 Be4 As12'
_cell_volume 643.48385332
_cell_formula_units_Z 4
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 0.25000000 0.18537659 0.37051044 1.0
Hf Hf1 1 0.75000000 0.81462341 0.62948956 1.0
Hf Hf2 1 0.75000000 0.68537659 0.12948956 1.0
Hf Hf3 1 0.25000000 0.31462341 0.87051044 1.0
Hf Hf4 1 0.25000000 0.87802650 0.47832447 1.0
Hf Hf5 1 0.75000000 0.12197350 0.52167553 1.0
Hf Hf6 1 0.75000000 0.37802650 0.02167553 1.0
Hf Hf7 1 0.25000000 0.62197350 0.97832447 1.0
Hf Hf8 1 0.25000000 0.93835966 0.08044234 1.0
Hf Hf9 1 0.75000000 0.06164034 0.91955766 1.0
Hf Hf10 1 0.75000000 0.43835966 0.41955766 1.0
Hf Hf11 1 0.25000000 0.56164034 0.58044234 1.0
Hf Hf12 1 0.25000000 0.24093351 0.16832140 1.0
Hf Hf13 1 0.75000000 0.75906649 0.83167860 1.0
Hf Hf14 1 0.75000000 0.74093351 0.33167860 1.0
Hf Hf15 1 0.25000000 0.25906649 0.66832140 1.0
Hf Hf16 1 0.25000000 0.51543797 0.27350778 1.0
Hf Hf17 1 0.75000000 0.48456203 0.72649222 1.0
Hf Hf18 1 0.75000000 0.01543797 0.22649222 1.0
Hf Hf19 1 0.25000000 0.98456203 0.77350778 1.0
Be Be20 1 0.25000000 0.62669723 0.41370766 1.0
Be Be21 1 0.75000000 0.37330277 0.58629234 1.0
Be Be22 1 0.75000000 0.12669723 0.08629234 1.0
Be Be23 1 0.25000000 0.87330277 0.91370766 1.0
As As24 1 0.25000000 0.48930579 0.11733902 1.0
As As25 1 0.75000000 0.51069421 0.88266098 1.0
As As26 1 0.75000000 0.98930579 0.38266098 1.0
As As27 1 0.25000000 0.01069421 0.61733902 1.0
As As28 1 0.25000000 0.80753193 0.22140765 1.0
As As29 1 0.75000000 0.19246807 0.77859235 1.0
As As30 1 0.75000000 0.30753193 0.27859235 1.0
As As31 1 0.25000000 0.69246807 0.72140765 1.0
As As32 1 0.25000000 0.18223109 0.01040281 1.0
As As33 1 0.75000000 0.81776891 0.98959719 1.0
As As34 1 0.75000000 0.68223109 0.48959719 1.0
As As35 1 0.25000000 0.31776891 0.51040281 1.0
