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Pr4BeCuSi6

High-Entropy Materials HEA

MP-ID: mp-3248353 · Space group: Fmm2 (#42)

Basic Information

Formula
Pr4BeCuSi6
MP-ID
mp-3248353
Elements
4
Sites
12
Density
5.4863
g/cm³
Volume
243.56
ų
Cell a
8.2085
Å
Cell b
8.0317
Å
Cell c
5.9275
Å
α Angle
70.19
°
β Angle
67.01
°
γ Angle
42.80
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
12.73 6.9553 1.2 (1,1,0)
16.30 5.4376 3.3 (1,0,0)
20.37 4.3593 16.2 (1,0,1)
25.61 3.4782 19.6 (1,0,-1)
25.61 3.4782 19.6 (1,2,1)
25.62 3.4777 19.5 (2,2,0)
32.94 2.7188 100.0 (2,0,0)
32.95 2.7186 50.0 (3,2,1)
41.43 2.1796 18.1 (2,0,2)
45.15 2.0082 14.1 (0,2,2)
45.16 2.0079 28.3 (3,2,-1)
49.34 1.8470 13.4 (3,0,1)
49.34 1.8469 6.7 (4,2,2)
50.01 1.8240 3.5 (1,2,3)
50.01 1.8238 3.5 (2,2,-2)
50.01 1.8238 3.5 (4,4,2)
52.63 1.7391 5.6 (2,0,-2)
52.64 1.7388 2.8 (4,4,0)
57.01 1.6153 10.2 (3,0,-1)
57.01 1.6153 10.2 (3,4,3)
57.02 1.6151 10.2 (5,4,1)
62.93 1.4769 5.2 (2,2,4)
62.93 1.4769 5.2 (2,-2,0)
62.94 1.4768 10.3 (1,2,-3)
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Energy Properties

Formation Energy/atom
-0.76242
eV/atom
Energy/atom
-16.21601
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2160
eV/atom
Volume/atom
20.30
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
0.0000
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
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
2.1981
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.750%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3549
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.348
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248353
Reference Citation

The crystal structure and related material properties of Pr4BeCuSi6 were obtained from the Materials Project database (MP-ID: mp-3248353, 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_Pr4BeCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20852567
_cell_length_b   8.03171375
_cell_length_c   5.92748669
_cell_angle_alpha   70.19331976
_cell_angle_beta   67.01037261
_cell_angle_gamma   42.79631443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4BeCuSi6
_chemical_formula_sum   'Pr4 Be1 Cu1 Si6'
_cell_volume   243.55870914
_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
  Pr  Pr0  1  0.24544863  0.75575465  0.24424535  1.0
  Pr  Pr1  1  0.24926618  0.24926618  0.25073282  1.0
  Pr  Pr2  1  0.74926618  0.74926618  0.75073282  1.0
  Pr  Pr3  1  0.75575465  0.24544963  0.75455137  1.0
  Be  Be4  1  0.66625622  0.66625722  0.33374378  1.0
  Cu  Cu5  1  0.33384017  0.33384017  0.66615983  1.0
  Si  Si6  1  0.82891911  0.82891911  0.17108089  1.0
  Si  Si7  1  0.82645693  0.34418300  0.17354307  1.0
  Si  Si8  1  0.65872517  0.17189536  0.34127583  1.0
  Si  Si9  1  0.34418300  0.82645793  0.65581800  1.0
  Si  Si10  1  0.17189536  0.65872517  0.82810564  1.0
  Si  Si11  1  0.16998441  0.16998441  0.83001559  1.0
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