PrCoRe2C

High-Entropy Materials HEA

MP-ID: mp-3253156 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrCoRe2C

MP-ID

mp-3253156

Elements

Sites

Density

12.1838

g/cm³

Volume

159.26

Å³

Cell a

5.7023

Cell b

5.7023

Cell c

7.5217

α Angle

90.00

β Angle

90.00

γ Angle

139.37

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
16.58	5.3477	60.6	(1,-1,0)
20.38	4.3584	14.9	(1,-1,1)
23.66	3.7609	4.5	(0,0,2)
26.78	3.3295	16.8	(0,1,1)
26.78	3.3295	16.8	(1,0,1)
29.03	3.0763	67.9	(1,-1,2)
33.51	2.6738	3.3	(2,-2,0)
33.83	2.6494	100.0	(1,-2,0)
33.83	2.6494	100.0	(2,-1,0)
33.93	2.6423	70.0	(0,1,2)
33.93	2.6423	70.0	(1,0,2)
35.64	2.5194	61.2	(2,-2,1)
35.94	2.4989	10.8	(1,-2,1)
35.94	2.4989	10.8	(2,-1,1)
39.70	2.2701	65.2	(1,-1,3)
41.44	2.1792	23.6	(2,-2,2)
41.70	2.1659	11.0	(1,-2,2)
41.70	2.1659	11.0	(2,-1,2)
43.56	2.0779	58.0	(0,1,3)
43.56	2.0779	58.0	(1,0,3)
45.84	1.9797	72.4	(1,1,0)
48.36	1.8820	7.3	(2,-3,0)
48.36	1.8820	7.3	(3,-2,0)
48.41	1.8804	7.1	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.18736

eV/atom

Energy/atom

-31.66869

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6687

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.3191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4499

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253156

Reference Citation

The crystal structure and related material properties of PrCoRe2C were obtained from the Materials Project database (MP-ID: mp-3253156, 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_PrCoRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70233483
_cell_length_b   5.70233735
_cell_length_c   7.52171074
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.37141706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCoRe2C
_chemical_formula_sum   'Pr2 Co2 Re4 C2'
_cell_volume   159.25945889
_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  0.53334553  0.46665447  0.25000000  1.0
  Pr  Pr1  1  0.46665447  0.53334553  0.75000000  1.0
  Co  Co2  1  0.26295990  0.73704010  0.25000000  1.0
  Co  Co3  1  0.73704010  0.26295990  0.75000000  1.0
  Re  Re4  1  0.82185388  0.17814612  0.06407659  1.0
  Re  Re5  1  0.17814612  0.82185388  0.93592341  1.0
  Re  Re6  1  0.17814612  0.82185388  0.56407659  1.0
  Re  Re7  1  0.82185388  0.17814612  0.43592341  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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