Pr6OsO12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296424 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr6OsO12

MP-ID

mp-3296424

Elements

Sites

Density

6.8974

g/cm³

Volume

295.56

Å³

Cell a

6.7456

Cell b

6.7456

Cell c

6.7456

α Angle

98.55

β Angle

98.55

γ Angle

98.55

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
13.48	6.5683	1.7	(1,0,0)
20.73	4.2855	7.9	(1,1,0)
22.03	4.0342	3.4	(1,1,-1)
27.32	3.2649	32.2	(1,1,1)
28.18	3.1669	100.0	(2,0,-1)
30.28	2.9515	1.7	(2,-1,-1)
32.40	2.7631	44.6	(2,1,-1)
32.54	2.7516	3.0	(2,1,0)
37.77	2.3820	3.4	(2,1,-2)
41.12	2.1952	1.9	(3,0,-1)
41.23	2.1894	4.2	(3,0,0)
42.17	2.1427	2.3	(2,2,0)
45.04	2.0126	1.0	(3,1,-1)
45.92	1.9762	28.9	(3,1,0)
47.03	1.9322	27.6	(3,-1,-2)
47.54	1.9127	1.9	(2,2,1)
48.52	1.8763	3.4	(3,1,-2)
52.80	1.7340	3.1	(3,2,-1)
54.26	1.6906	12.0	(3,2,0)
55.24	1.6628	25.1	(3,2,-2)
55.73	1.6494	13.5	(3,1,-3)
56.00	1.6421	1.1	(4,0,0)
56.36	1.6324	2.1	(2,2,2)
58.27	1.5834	11.1	(4,0,-2)

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Energy Properties

Formation Energy/atom

-3.12333

eV/atom

Energy/atom

-18.96962

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9696

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.922%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0651

smaller = more stable mixing

VEC

3.895

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaahfojo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296424

Reference Citation

The crystal structure and related material properties of Pr6OsO12 were obtained from the Materials Project database (MP-ID: mp-3296424, 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_Pr6OsO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74563183
_cell_length_b   6.74563186
_cell_length_c   6.74563169
_cell_angle_alpha   98.54697244
_cell_angle_beta   98.54697344
_cell_angle_gamma   98.54697459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6OsO12
_chemical_formula_sum   'Pr6 Os1 O12'
_cell_volume   295.56141582
_cell_formula_units_Z   1
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  0.14406128  0.30663209  0.61027243  1.0
  Pr  Pr1  1  0.38972757  0.85593872  0.69336791  1.0
  Pr  Pr2  1  0.69336791  0.38972757  0.85593872  1.0
  Pr  Pr3  1  0.30663209  0.61027243  0.14406128  1.0
  Pr  Pr4  1  0.61027243  0.14406128  0.30663209  1.0
  Pr  Pr5  1  0.85593872  0.69336791  0.38972757  1.0
  Os  Os6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.06662131  0.28551414  0.96854540  1.0
  O  O8  1  0.03145460  0.93337869  0.71448586  1.0
  O  O9  1  0.40765742  0.55845274  0.82261061  1.0
  O  O10  1  0.17738939  0.59234258  0.44154726  1.0
  O  O11  1  0.71448586  0.03145460  0.93337869  1.0
  O  O12  1  0.44154726  0.17738939  0.59234258  1.0
  O  O13  1  0.55845274  0.82261061  0.40765742  1.0
  O  O14  1  0.28551414  0.96854540  0.06662131  1.0
  O  O15  1  0.82261061  0.40765742  0.55845274  1.0
  O  O16  1  0.59234258  0.44154726  0.17738939  1.0
  O  O17  1  0.96854540  0.06662131  0.28551414  1.0
  O  O18  1  0.93337869  0.71448586  0.03145460  1.0

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