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Ho3BePd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297143 · Space group: Imma (#74)

Basic Information

Formula
Ho3BePd5
MP-ID
mp-3297143
Elements
3
Sites
18
Density
10.6172
g/cm³
Volume
324.03
ų
Cell a
7.9577
Å
Cell b
7.9577
Å
Cell c
7.9577
Å
α Angle
126.48
°
β Angle
123.88
°
γ Angle
81.26
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.67 6.0393 1.1 (1,1,-1)
22.62 3.9305 2.6 (2,0,-1)
23.77 3.7435 4.6 (1,-1,1)
25.11 3.5460 7.9 (1,2,-2)
28.59 3.1223 1.1 (1,0,-2)
28.97 3.0816 3.6 (0,2,0)
34.38 2.6084 2.6 (1,3,-2)
34.38 2.6084 7.9 (3,1,-2)
34.65 2.5885 18.8 (2,-2,0)
34.65 2.5885 18.8 (0,0,2)
35.04 2.5606 6.3 (0,3,-2)
35.04 2.5606 18.9 (3,0,-1)
35.62 2.5204 100.0 (0,3,-1)
36.77 2.4440 25.3 (1,-2,2)
37.81 2.3792 11.2 (3,-1,-1)
37.81 2.3792 11.2 (1,1,1)
38.19 2.3568 14.2 (2,-2,1)
38.30 2.3503 28.7 (1,3,-3)
39.01 2.3091 21.5 (1,3,-1)
39.19 2.2990 11.5 (2,3,-3)
39.60 2.2758 17.5 (2,-2,-1)
42.62 2.1212 15.8 (0,3,-3)
44.89 2.0191 2.9 (2,-3,1)
44.89 2.0191 2.9 (1,0,2)
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Energy Properties

Formation Energy/atom
-0.92043
eV/atom
Energy/atom
-25.11869
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1187
eV/atom
Volume/atom
18.00
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
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
Pd · 0.556
Element Family
4d-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
1.2170
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.490%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4506
smaller = more stable mixing
VEC
9.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.309
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
Pd-rich Multi-Component
Matrix Element
Pd · 0.556

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297143
Reference Citation

The crystal structure and related material properties of Ho3BePd5 were obtained from the Materials Project database (MP-ID: mp-3297143, 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_Ho3BePd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95773447
_cell_length_b   7.95773490
_cell_length_c   7.95773411
_cell_angle_alpha   126.47700575
_cell_angle_beta   123.87694884
_cell_angle_gamma   81.26230017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3BePd5
_chemical_formula_sum   'Ho6 Be2 Pd10'
_cell_volume   324.03239805
_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
  Ho  Ho0  1  0.22214269  0.44558547  0.77655622  1.0
  Ho  Ho1  1  0.77785731  0.55441453  0.22344378  1.0
  Ho  Ho2  1  0.83097075  0.05441453  0.77655622  1.0
  Ho  Ho3  1  0.16902925  0.94558547  0.22344378  1.0
  Ho  Ho4  1  0.41027629  0.25000000  0.16027629  1.0
  Ho  Ho5  1  0.58972371  0.75000000  0.83972371  1.0
  Be  Be6  1  0.79556928  0.25000000  0.54556928  1.0
  Be  Be7  1  0.20443072  0.75000000  0.45443072  1.0
  Pd  Pd8  1  0.17176458  0.40608457  0.35480122  1.0
  Pd  Pd9  1  0.82823542  0.18303765  0.23432099  1.0
  Pd  Pd10  1  0.44871666  0.09391543  0.76567901  1.0
  Pd  Pd11  1  0.55128334  0.31696235  0.64519878  1.0
  Pd  Pd12  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd14  1  0.44871666  0.68303765  0.35480122  1.0
  Pd  Pd15  1  0.55128334  0.90608457  0.23432099  1.0
  Pd  Pd16  1  0.17176458  0.81696235  0.76567901  1.0
  Pd  Pd17  1  0.82823542  0.59391543  0.64519878  1.0
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