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Be2NiPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1097522 · Space group: Immm (#71)

Basic Information

Formula
Be2NiPd
MP-ID
mp-1097522
Elements
3
Sites
4
Density
0.7498
g/cm³
Volume
405.61
ų
Cell a
8.3291
Å
Cell b
8.3062
Å
Cell c
8.3062
Å
α Angle
59.95
°
β Angle
59.91
°
γ Angle
59.91
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
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
13.03 6.7922 9.9 (1,0,0)
13.07 6.7761 100.0 (0,0,1)
13.07 6.7761 100.0 (0,1,0)
15.07 5.8791 7.2 (1,1,0)
15.10 5.8676 72.1 (0,1,1)
21.34 4.1645 22.6 (2,1,1)
21.40 4.1531 6.4 (1,2,1)
21.41 4.1498 31.4 (0,1,-1)
25.10 3.5480 61.1 (2,2,1)
25.15 3.5411 4.3 (1,2,0)
25.15 3.5407 1.1 (1,-1,-1)
25.15 3.5407 1.1 (1,2,2)
25.17 3.5384 41.7 (0,2,1)
26.24 3.3961 27.4 (2,0,0)
26.30 3.3881 37.2 (0,2,0)
30.41 2.9395 18.8 (2,2,0)
30.47 2.9338 12.6 (0,2,2)
33.22 2.6965 29.7 (2,3,2)
33.26 2.6935 1.0 (1,1,3)
33.26 2.6935 1.0 (1,-2,0)
33.27 2.6927 19.7 (0,2,-1)
34.05 2.6329 1.0 (3,2,1)
34.11 2.6282 27.7 (2,3,1)
34.16 2.6251 1.9 (1,3,2)
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Energy Properties

Formation Energy/atom
2.14681
eV/atom
Energy/atom
-2.46290
eV/atom
Energy above Hull
2.6773
eV/atom
Uncorrected Energy
-2.4629
eV/atom
Volume/atom
101.40
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.2915
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000720
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

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
0.4385
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.519%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2633
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.900
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
Be-rich Multi-Component
Matrix Element
Be · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1097522
Reference Citation

The crystal structure and related material properties of Be2NiPd were obtained from the Materials Project database (MP-ID: mp-1097522, 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_Be2NiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32904563
_cell_length_b   8.30615186
_cell_length_c   8.30615276
_cell_angle_alpha   59.94695573
_cell_angle_beta   59.90878368
_cell_angle_gamma   59.90878774
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2NiPd
_chemical_formula_sum   'Be2 Ni1 Pd1'
_cell_volume   405.60748579
_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
  Be  Be0  1  0.75285000  0.00000000  0.00000000  1.0
  Be  Be1  1  0.24715000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.00000000  1.0
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