Pr(BOs)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975738 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Pr(BOs)2

MP-ID

mp-975738

Elements

Sites

Density

11.8299

g/cm³

Volume

152.44

Å³

Cell a

5.6443

Cell b

5.6443

Cell c

6.0276

α Angle

108.65

β Angle

108.65

γ Angle

108.47

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
18.76	4.7290	19.2	(1,0,0)
26.28	3.3910	4.2	(1,-1,1)
31.41	2.8478	94.3	(1,0,1)
32.43	2.7609	4.7	(1,1,0)
33.48	2.6768	100.0	(2,0,-1)
33.54	2.6720	2.9	(2,-1,0)
35.59	2.5224	6.6	(0,0,2)
39.35	2.2900	33.6	(2,-2,0)
42.26	2.1386	46.2	(2,-1,1)
43.25	2.0920	2.3	(2,1,-1)
48.19	1.8882	11.9	(1,0,2)
49.66	1.8357	13.4	(2,0,1)
50.58	1.8045	25.3	(2,1,0)
51.87	1.7626	1.7	(3,-1,0)
52.64	1.7388	1.5	(3,-2,0)
54.09	1.6955	4.9	(2,-2,2)
55.73	1.6494	13.0	(2,2,-2)
56.41	1.6312	8.4	(2,-1,2)
58.47	1.5786	6.9	(1,-1,3)
58.56	1.5763	17.7	(3,0,0)
59.11	1.5630	15.5	(3,-2,1)
61.94	1.4982	6.6	(1,1,2)
63.37	1.4676	5.3	(2,1,1)
67.27	1.3918	2.7	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.41717

eV/atom

Energy/atom

-8.53897

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5240

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

1.0679

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

3.2102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.794%

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

-6.840

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)

aaadnbxk aaadtakm aaaemewt aaaeubmq aaafivzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975738

Reference Citation

The crystal structure and related material properties of Pr(BOs)2 were obtained from the Materials Project database (MP-ID: mp-975738, 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…

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Raw CIF Data

# generated using pymatgen
data_Pr(BOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64431455
_cell_length_b   5.64431455
_cell_length_c   6.02756856
_cell_angle_alpha   108.65419973
_cell_angle_beta   108.65419973
_cell_angle_gamma   108.47262810
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(BOs)2
_chemical_formula_sum   'Pr2 B4 Os4'
_cell_volume   152.43649775
_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  0.75000100  0.50000000  1.0
  B  B2  1  0.68365041  0.31634959  0.00000000  1.0
  B  B3  1  0.31634959  0.68365041  -0.00000000  1.0
  B  B4  1  0.93364186  0.06636014  0.50000000  1.0
  B  B5  1  0.56636014  0.43364186  0.50000000  1.0
  Os  Os6  1  0.61335306  0.11335206  0.22670311  1.0
  Os  Os7  1  0.63664922  0.63664922  0.27330043  1.0
  Os  Os8  1  0.36335078  0.36335078  0.72670057  1.0
  Os  Os9  1  0.88664894  0.38664894  0.77329789  1.0

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