YbPr3(ReC2)2

High-Entropy Materials HEA

MP-ID: mp-3294624 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

YbPr3(ReC2)2

MP-ID

mp-3294624

Elements

Sites

Density

9.1858

g/cm³

Volume

367.41

Å³

Cell a

5.3390

Cell b

6.6158

Cell c

10.4018

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

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
17.05	5.2009	8.1	(0,0,2)
18.68	4.7499	4.2	(1,0,1)
21.74	4.0887	10.3	(0,1,2)
26.95	3.3079	9.2	(0,2,0)
27.48	3.2462	5.2	(1,1,2)
29.08	3.0711	11.6	(0,1,3)
30.75	2.9079	59.0	(1,0,3)
31.82	2.8119	16.6	(1,2,0)
32.07	2.7912	23.8	(0,2,2)
33.00	2.7145	100.0	(1,2,1)
33.57	2.6695	63.4	(2,0,0)
33.67	2.6621	62.9	(1,1,3)
37.15	2.4202	16.1	(0,1,4)
37.58	2.3934	7.1	(0,2,3)
37.88	2.3749	2.3	(2,0,2)
40.35	2.2353	4.4	(2,1,2)
40.94	2.2043	1.3	(1,1,4)
41.88	2.1573	2.8	(0,3,1)
43.57	2.0774	5.2	(2,2,0)
44.31	2.0444	13.2	(0,2,4)
44.63	2.0303	4.7	(0,3,2)
44.99	2.0147	7.0	(2,1,3)
45.72	1.9846	2.7	(0,1,5)
46.87	1.9384	4.0	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.36675

eV/atom

Energy/atom

-27.30189

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3019

eV/atom

Volume/atom

18.37

Å³

c/a Ratio

1.9483

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2308

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

1.4444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.089%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6390

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294624

Reference Citation

The crystal structure and related material properties of YbPr3(ReC2)2 were obtained from the Materials Project database (MP-ID: mp-3294624, 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_YbPr3(ReC2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33901803
_cell_length_b   6.61579544
_cell_length_c   10.40179152
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPr3(ReC2)2
_chemical_formula_sum   'Yb2 Pr6 Re4 C8'
_cell_volume   367.41053193
_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
  Yb  Yb0  1  0.75000000  0.52946850  0.77588361  1.0
  Yb  Yb1  1  0.25000000  0.97053150  0.27588361  1.0
  Pr  Pr2  1  0.75000000  0.70181385  0.45027091  1.0
  Pr  Pr3  1  0.25000000  0.79818615  0.95027091  1.0
  Pr  Pr4  1  0.75000000  0.19762127  0.04966603  1.0
  Pr  Pr5  1  0.25000000  0.30237873  0.54966603  1.0
  Pr  Pr6  1  0.25000000  0.47424246  0.22178076  1.0
  Pr  Pr7  1  0.75000000  0.02575754  0.72178076  1.0
  Re  Re8  1  0.25000000  0.26972641  0.85513927  1.0
  Re  Re9  1  0.25000000  0.76819306  0.64531108  1.0
  Re  Re10  1  0.75000000  0.23027359  0.35513927  1.0
  Re  Re11  1  0.75000000  0.73180694  0.14531108  1.0
  C  C12  1  0.25000000  0.69460498  0.46840078  1.0
  C  C13  1  0.25000000  0.53128286  0.75751150  1.0
  C  C14  1  0.75000000  0.46968568  0.24399177  1.0
  C  C15  1  0.75000000  0.80539502  0.96840078  1.0
  C  C16  1  0.25000000  0.03031432  0.74399177  1.0
  C  C17  1  0.25000000  0.20405403  0.03204531  1.0
  C  C18  1  0.75000000  0.29594597  0.53204531  1.0
  C  C19  1  0.75000000  0.96871714  0.25751150  1.0

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