PrBe(Cu2Si)4

High-Entropy Materials HEA

MP-ID: mp-3296288 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

PrBe(Cu2Si)4

MP-ID

mp-3296288

Elements

Sites

Density

7.0487

g/cm³

Volume

363.09

Å³

Cell a

8.0301

Cell b

8.0301

Cell c

8.0301

α Angle

120.54

β Angle

120.54

γ Angle

89.06

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.74	5.6316	1.7	(1,-1,0)
22.33	3.9821	3.6	(1,-1,-1)
22.33	3.9821	3.6	(1,-1,1)
26.20	3.4009	15.0	(2,-1,0)
26.20	3.4009	9.0	(1,0,-2)
27.28	3.2690	44.0	(2,0,0)
31.25	2.8622	16.5	(2,2,-2)
34.44	2.6038	8.2	(3,0,-1)
35.17	2.5515	12.6	(1,3,-2)
35.17	2.5515	37.8	(3,1,-2)
35.53	2.5267	54.7	(3,-1,-1)
35.53	2.5267	18.2	(1,1,-3)
35.65	2.5185	32.1	(2,-2,1)
35.65	2.5185	10.7	(1,-1,2)
38.74	2.3241	21.6	(3,1,-1)
39.07	2.3053	100.0	(3,-1,0)
47.19	1.9261	32.4	(4,1,-2)
47.19	1.9261	19.5	(3,2,-4)
47.56	1.9117	46.8	(4,-1,-1)
47.56	1.9117	28.1	(2,1,-4)
47.66	1.9081	9.8	(3,3,-3)
47.75	1.9047	31.2	(3,-2,1)
47.75	1.9047	10.4	(1,-2,3)
48.40	1.8806	2.1	(1,-3,-1)

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Energy Properties

Formation Energy/atom

-0.30682

eV/atom

Energy/atom

-11.42191

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4219

eV/atom

Volume/atom

12.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.8764

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2097

smaller = more stable mixing

VEC

7.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.565

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296288

Reference Citation

The crystal structure and related material properties of PrBe(Cu2Si)4 were obtained from the Materials Project database (MP-ID: mp-3296288, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PrBe(Cu2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03009674
_cell_length_b   8.03009711
_cell_length_c   8.03009616
_cell_angle_alpha   120.54180230
_cell_angle_beta   120.54180896
_cell_angle_gamma   89.06410332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBe(Cu2Si)4
_chemical_formula_sum   'Pr2 Be2 Cu16 Si8'
_cell_volume   363.08911999
_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
  Pr  Pr0  1  0.25000000  0.25000000  0.00000000  1.0
  Pr  Pr1  1  0.75000000  0.75000000  0.00000000  1.0
  Be  Be2  1  0.50000000  0.00000000  0.50000000  1.0
  Be  Be3  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.94189629  0.20953559  0.15143189  1.0
  Cu  Cu5  1  0.20953559  0.05810371  0.26763930  1.0
  Cu  Cu6  1  0.79046441  0.94189629  0.73236070  1.0
  Cu  Cu7  1  0.44189629  0.29046441  0.73236070  1.0
  Cu  Cu8  1  0.05810371  0.79046441  0.84856811  1.0
  Cu  Cu9  1  0.79824511  0.05875561  0.50000000  1.0
  Cu  Cu10  1  0.55875561  0.29824511  0.50000000  1.0
  Cu  Cu11  1  0.20175489  0.94124439  0.50000000  1.0
  Cu  Cu12  1  0.44124439  0.70175489  0.50000000  1.0
  Cu  Cu13  1  0.94124439  0.44124439  0.73948851  1.0
  Cu  Cu14  1  0.70175489  0.20175489  0.26051149  1.0
  Cu  Cu15  1  0.05875561  0.55875561  0.26051149  1.0
  Cu  Cu16  1  0.70953559  0.44189629  0.15143189  1.0
  Cu  Cu17  1  0.55810371  0.70953559  0.26763930  1.0
  Cu  Cu18  1  0.29824511  0.79824511  0.73948851  1.0
  Cu  Cu19  1  0.29046441  0.55810371  0.84856811  1.0
  Si  Si20  1  0.79244629  0.29244629  0.85171663  1.0
  Si  Si21  1  0.55927034  0.05927034  0.85171663  1.0
  Si  Si22  1  0.05927034  0.20755371  0.50000000  1.0
  Si  Si23  1  0.29244629  0.44072966  0.50000000  1.0
  Si  Si24  1  0.94072966  0.79244629  0.50000000  1.0
  Si  Si25  1  0.44072966  0.94072966  0.14828337  1.0
  Si  Si26  1  0.20755371  0.70755371  0.14828337  1.0
  Si  Si27  1  0.70755371  0.55927034  0.50000000  1.0

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