Pr2Sm(OsO5)2

High-Entropy Materials HEA

MP-ID: mp-3292994 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Pr2Sm(OsO5)2

MP-ID

mp-3292994

Elements

Sites

Density

8.4910

g/cm³

Volume

190.21

Å³

Cell a

5.5051

Cell b

5.5051

Cell c

6.9359

α Angle

72.57

β Angle

72.57

γ Angle

90.48

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.11	6.2767	1.0	(0,0,1)
16.98	5.2215	12.9	(1,0,0)
18.34	4.8373	35.5	(1,0,1)
22.75	3.9090	17.2	(1,-1,0)
23.19	3.8348	9.5	(1,1,1)
25.39	3.5078	24.7	(1,1,0)
25.41	3.5053	29.1	(1,0,-1)
26.87	3.3182	100.0	(1,-1,1)
28.16	3.1693	1.1	(1,0,2)
28.44	3.1383	3.6	(0,0,2)
29.00	3.0788	67.2	(1,1,2)
32.71	2.7375	77.8	(2,0,1)
34.18	2.6234	19.5	(1,1,-1)
34.35	2.6108	4.6	(2,0,0)
36.72	2.4472	10.8	(1,-1,2)
37.47	2.3999	7.3	(2,-1,1)
37.84	2.3779	22.8	(1,0,-2)
38.71	2.3263	2.8	(2,1,2)
39.67	2.2718	1.4	(1,1,3)
40.25	2.2405	25.4	(2,1,0)
41.08	2.1972	25.6	(1,0,3)
41.45	2.1783	4.0	(2,0,-1)
41.61	2.1705	5.8	(2,-1,-1)
43.24	2.0922	13.8	(0,0,3)

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Energy Properties

Formation Energy/atom

-2.46690

eV/atom

Energy/atom

-19.41601

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4160

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.2599

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9882

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2155

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9326

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7128

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292994

Reference Citation

The crystal structure and related material properties of Pr2Sm(OsO5)2 were obtained from the Materials Project database (MP-ID: mp-3292994, 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_Pr2Sm(OsO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50506217
_cell_length_b   5.50506224
_cell_length_c   6.93585262
_cell_angle_alpha   72.56628944
_cell_angle_beta   72.56629049
_cell_angle_gamma   90.48301055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Sm(OsO5)2
_chemical_formula_sum   'Pr2 Sm1 Os2 O10'
_cell_volume   190.21195075
_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  0.75476630  0.24523370  0.50000000  1.0
  Pr  Pr1  1  0.24523370  0.75476630  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os3  1  0.13147618  0.13147618  0.82566318  1.0
  Os  Os4  1  0.86852382  0.86852382  0.17433682  1.0
  O  O5  1  0.82351059  0.82351059  0.47392381  1.0
  O  O6  1  0.17648941  0.17648941  0.52607619  1.0
  O  O7  1  0.59285627  0.59285627  0.27932747  1.0
  O  O8  1  0.40714373  0.40714373  0.72067253  1.0
  O  O9  1  0.38128341  0.89551894  0.79025494  1.0
  O  O10  1  0.85252314  0.85252314  0.89528141  1.0
  O  O11  1  0.14747686  0.14747686  0.10471859  1.0
  O  O12  1  0.89551894  0.38128341  0.79025494  1.0
  O  O13  1  0.61871659  0.10448106  0.20974506  1.0
  O  O14  1  0.10448106  0.61871659  0.20974506  1.0

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