PrBRu2C

High-Entropy Materials HEA

MP-ID: mp-3252404 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

PrBRu2C

MP-ID

mp-3252404

Elements

Sites

Density

8.4096

g/cm³

Volume

144.49

Å³

Cell a

6.7520

Cell b

5.9202

Cell c

5.5502

α Angle

72.04

β Angle

56.52

γ Angle

51.44

Space Group

F222

Point Group

222

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
26.52	3.3614	8.5	(2,1,1)
26.52	3.3614	8.5	(0,1,-1)
31.90	2.8053	100.0	(2,1,0)
33.39	2.6839	16.4	(1,0,-1)
34.39	2.6076	98.4	(1,-1,0)
39.65	2.2734	34.9	(2,0,2)
42.78	2.1138	25.8	(3,1,1)
42.78	2.1138	25.8	(0,2,-1)
48.84	1.8647	15.9	(3,2,0)
50.63	1.8030	1.7	(3,3,2)
52.10	1.7556	25.0	(2,0,-1)
52.77	1.7347	1.6	(3,0,1)
52.77	1.7347	4.7	(3,2,3)
57.10	1.6130	6.0	(4,2,1)
57.10	1.6130	6.0	(1,2,-2)
57.94	1.5916	12.5	(0,2,2)
59.13	1.5626	8.3	(4,3,1)
59.74	1.5480	11.9	(4,1,2)
59.74	1.5480	4.0	(1,-1,3)
60.04	1.5408	18.4	(3,0,0)
63.04	1.4746	8.5	(3,2,-1)
64.23	1.4502	1.1	(4,1,3)
64.23	1.4502	1.1	(2,-1,3)
64.81	1.4385	3.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.42545

eV/atom

Energy/atom

-19.93477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9348

eV/atom

Volume/atom

14.45

Å³

c/a Ratio

0.8220

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

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

1.6478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4771

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252404

Reference Citation

The crystal structure and related material properties of PrBRu2C were obtained from the Materials Project database (MP-ID: mp-3252404, 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_PrBRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75201719
_cell_length_b   5.92022567
_cell_length_c   5.55022067
_cell_angle_alpha   72.03978780
_cell_angle_beta   56.52041604
_cell_angle_gamma   51.43979249
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBRu2C
_chemical_formula_sum   'Pr2 B2 Ru4 C2'
_cell_volume   144.48663851
_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  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.92985962  0.57014038  0.92985962  1.0
  B  B3  1  0.57014038  0.92985962  0.57014038  1.0
  Ru  Ru4  1  0.60896596  0.60896596  0.89103404  1.0
  Ru  Ru5  1  0.63126772  0.63126772  0.36873128  1.0
  Ru  Ru6  1  0.36873128  0.36873228  0.63126772  1.0
  Ru  Ru7  1  0.89103504  0.89103404  0.60896496  1.0
  C  C8  1  0.67996337  0.32003663  0.67996337  1.0
  C  C9  1  0.32003663  0.67996337  0.32003663  1.0

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