PrBeRe2C

High-Entropy Materials HEA

MP-ID: mp-3246446 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrBeRe2C

MP-ID

mp-3246446

Elements

Sites

Density

11.5679

g/cm³

Volume

153.41

Å³

Cell a

5.6018

Cell b

5.6018

Cell c

7.3744

α Angle

90.00

β Angle

90.00

γ Angle

138.48

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
16.93	5.2381	28.0	(1,-1,0)
20.80	4.2704	6.7	(1,-1,1)
24.14	3.6872	14.9	(0,0,2)
26.88	3.3168	71.2	(1,0,1)
29.63	3.0151	100.0	(1,-1,2)
34.19	2.6225	86.1	(2,-1,0)
34.19	2.6225	86.1	(1,-2,0)
34.24	2.6190	2.5	(2,-2,0)
34.27	2.6165	54.2	(1,0,2)
34.27	2.6165	54.2	(0,1,2)
36.36	2.4709	1.3	(2,-1,1)
36.36	2.4709	1.3	(1,-2,1)
36.40	2.4680	42.6	(2,-2,1)
40.54	2.2253	50.0	(1,-1,3)
42.29	2.1371	6.9	(2,-1,2)
42.29	2.1371	6.9	(1,-2,2)
42.33	2.1352	6.5	(2,-2,2)
44.19	2.0498	68.8	(1,0,3)
45.69	1.9857	51.7	(1,1,0)
49.06	1.8568	2.0	(2,0,0)
49.06	1.8568	2.0	(0,2,0)
49.17	1.8532	9.9	(3,-2,0)
49.17	1.8532	9.9	(2,-3,0)
49.44	1.8436	3.5	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.32983

eV/atom

Energy/atom

-30.03191

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0319

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

1.3164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4656

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.477

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246446

Reference Citation

The crystal structure and related material properties of PrBeRe2C were obtained from the Materials Project database (MP-ID: mp-3246446, 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

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Raw CIF Data

# generated using pymatgen
data_PrBeRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60183514
_cell_length_b   5.60183350
_cell_length_c   7.37436812
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.47701683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBeRe2C
_chemical_formula_sum   'Pr2 Be2 Re4 C2'
_cell_volume   153.40754955
_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  0.53261160  0.46738840  0.25000000  1.0
  Pr  Pr1  1  0.46738840  0.53261160  0.75000000  1.0
  Be  Be2  1  0.25716787  0.74283213  0.25000000  1.0
  Be  Be3  1  0.74283213  0.25716787  0.75000000  1.0
  Re  Re4  1  0.81638376  0.18361624  0.06274398  1.0
  Re  Re5  1  0.18361624  0.81638376  0.93725602  1.0
  Re  Re6  1  0.18361624  0.81638376  0.56274398  1.0
  Re  Re7  1  0.81638376  0.18361624  0.43725602  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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