Pr(BRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975729 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Pr(BRu)2

MP-ID

mp-975729

Elements

Sites

Density

8.0999

g/cm³

Volume

149.52

Å³

Cell a

5.6170

Cell b

5.6170

Cell c

5.9808

α Angle

108.37

β Angle

108.37

γ Angle

109.21

Space Group

Fddd

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
26.35	3.3825	16.7	(1,-1,1)
31.62	2.8298	100.0	(1,0,-2)
32.81	2.7300	15.7	(1,1,-2)
33.80	2.6521	100.0	(2,0,-1)
39.36	2.2894	34.3	(2,-2,0)
42.42	2.1307	50.6	(2,-1,-2)
48.49	1.8774	15.3	(1,0,-3)
50.04	1.8227	2.3	(2,0,-3)
51.17	1.7851	25.7	(2,1,-3)
52.14	1.7542	6.2	(3,-1,-2)
56.58	1.6267	12.9	(2,2,-2)
56.68	1.6241	11.3	(2,-1,-3)
58.77	1.5713	8.5	(1,-1,3)
59.10	1.5632	18.6	(3,0,-3)
59.24	1.5597	15.9	(3,-2,-2)
62.42	1.4877	8.6	(1,1,-4)
63.45	1.4660	3.1	(3,1,-3)
63.73	1.4602	2.1	(3,-3,1)
64.01	1.4546	6.6	(2,1,-4)
67.82	1.3818	14.6	(4,-2,-1)
71.05	1.3268	5.7	(3,0,-4)
71.09	1.3261	11.7	(4,0,-2)
71.18	1.3247	4.6	(3,-2,-3)
73.33	1.2910	8.3	(4,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.49511

eV/atom

Energy/atom

-7.83573

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5589

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

1.0648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

B · 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

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.5184

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4024

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Related Tasks

Related computation task IDs (5)

aaadneke aaadsqmy aaaemmmc aaaeuats aaafcphi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975729

Reference Citation

The crystal structure and related material properties of Pr(BRu)2 were obtained from the Materials Project database (MP-ID: mp-975729, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Pr(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61700052
_cell_length_b   5.61700052
_cell_length_c   5.98080264
_cell_angle_alpha   108.36596359
_cell_angle_beta   108.36596359
_cell_angle_gamma   109.20896916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(BRu)2
_chemical_formula_sum   'Pr2 B4 Ru4'
_cell_volume   149.52061775
_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  0.75000000  0.49999900  1.0
  B  B2  1  0.68064108  0.31935892  0.00000000  1.0
  B  B3  1  0.31935892  0.68064108  0.00000000  1.0
  B  B4  1  0.93063676  0.06936424  0.49999900  1.0
  B  B5  1  0.56936424  0.43063676  0.49999900  1.0
  Ru  Ru6  1  0.61346544  0.11346544  0.22692888  1.0
  Ru  Ru7  1  0.63653584  0.63653584  0.27307267  1.0
  Ru  Ru8  1  0.36346316  0.36346316  0.72692633  1.0
  Ru  Ru9  1  0.88653456  0.38653556  0.77307012  1.0

Get direct link