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HfScBe17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291749 · Space group: R3m (#160)

Basic Information

Formula
HfScBe17
MP-ID
mp-3291749
Elements
3
Sites
19
Density
3.5184
g/cm³
Volume
177.76
ų
Cell a
5.6632
Å
Cell b
5.6632
Å
Cell c
5.6632
Å
α Angle
97.11
°
β Angle
82.89
°
γ Angle
97.11
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.87 5.5856 100.0 (1,0,0)
21.22 4.1868 34.3 (1,-1,0)
21.22 4.1868 17.2 (1,0,1)
23.74 3.7486 71.3 (1,1,0)
24.37 3.6518 22.7 (1,-1,1)
28.68 3.1126 29.1 (1,1,1)
32.05 2.7928 20.9 (2,0,0)
34.28 2.6158 23.3 (2,-1,0)
34.28 2.6158 46.6 (2,0,1)
35.58 2.5235 6.1 (1,-2,1)
35.58 2.5235 12.2 (2,-1,1)
37.56 2.3947 28.2 (2,1,0)
40.27 2.2396 7.8 (2,-1,-1)
40.27 2.2396 15.5 (2,1,1)
41.73 2.1643 24.7 (2,1,-1)
43.22 2.0934 4.5 (2,-2,0)
43.22 2.0934 9.0 (2,0,2)
43.60 2.0760 8.6 (2,-1,2)
48.57 1.8743 19.8 (2,2,0)
48.92 1.8619 36.1 (2,1,2)
49.90 1.8277 10.6 (3,-1,0)
49.90 1.8277 5.3 (3,0,1)
49.95 1.8259 7.1 (2,-2,2)
50.24 1.8161 7.2 (3,-1,1)
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Energy Properties

Formation Energy/atom
-0.21816
eV/atom
Energy/atom
-7.07580
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.0758
eV/atom
Volume/atom
9.36
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.895
Element Family
Alkali-AlkEarth
Solute Fraction
0.105
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4095
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.4042
J/mol·K
Ω Parameter
1.4602
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.717%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0743
smaller = more stable mixing
VEC
2.158
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.784
kJ/mol; negative = exothermic mixing
Entropy Norm
0.3727
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.690
Family
Be-rich Multi-Component
Matrix Element
Be · 0.895

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291749
Reference Citation

The crystal structure and related material properties of HfScBe17 were obtained from the Materials Project database (MP-ID: mp-3291749, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_HfScBe17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66320564
_cell_length_b   5.66320583
_cell_length_c   5.66320568
_cell_angle_alpha   97.10563504
_cell_angle_beta   82.89436520
_cell_angle_gamma   97.10564289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScBe17
_chemical_formula_sum   'Hf1 Sc1 Be17'
_cell_volume   177.76359517
_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  0.83678405  0.16321695  0.83678405  1.0
  Sc  Sc1  1  0.16248447  0.83751653  0.16248447  1.0
  Be  Be2  1  0.50325426  0.49674774  0.99778845  1.0
  Be  Be3  1  0.65922938  0.84399497  0.15600503  1.0
  Be  Be4  1  0.15600603  0.34077162  0.15600503  1.0
  Be  Be5  1  0.78779945  0.50090470  0.21211758  1.0
  Be  Be6  1  0.49909530  0.21219955  0.21211758  1.0
  Be  Be7  1  0.84333296  0.15666804  0.34000509  1.0
  Be  Be8  1  0.40319255  0.59680845  0.40319255  1.0
  Be  Be9  1  0.50325426  0.00221255  0.50325326  1.0
  Be  Be10  1  0.99778845  0.49674674  0.50325326  1.0
  Be  Be11  1  0.78780045  0.78788242  0.49909530  1.0
  Be  Be12  1  0.21211858  0.21220055  0.49909530  1.0
  Be  Be13  1  0.59730584  0.40269516  0.59730584  1.0
  Be  Be14  1  0.15600503  0.84399597  0.65922938  1.0
  Be  Be15  1  0.49909530  0.78788142  0.78779945  1.0
  Be  Be16  1  0.21211858  0.50090470  0.78779945  1.0
  Be  Be17  1  0.84333396  0.65999591  0.84333296  1.0
  Be  Be18  1  0.34000509  0.15666704  0.84333296  1.0
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