PrSi2(TcOs)2

High-Entropy Materials HEA

MP-ID: mp-3248458 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PrSi2(TcOs)2

MP-ID

mp-3248458

Elements

Sites

Density

11.0819

g/cm³

Volume

115.91

Å³

Cell a

7.3469

Cell b

7.3469

Cell c

4.0616

α Angle

90.00

β Angle

90.00

γ Angle

148.08

Space Group

Cmmm

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
12.53	7.0637	98.9	(1,-1,0)
21.88	4.0616	3.1	(0,0,1)
22.89	3.8844	21.9	(1,0,0)
25.22	3.5319	6.8	(2,-2,0)
25.29	3.5210	29.6	(1,-1,1)
33.63	2.6651	15.4	(2,-2,1)
36.72	2.4472	100.0	(2,-1,1)
36.72	2.4472	100.0	(1,-2,1)
38.22	2.3546	20.5	(3,-3,0)
38.90	2.3154	11.6	(3,-2,0)
38.90	2.3154	11.6	(2,-3,0)
44.62	2.0308	40.7	(0,0,2)
44.87	2.0201	40.1	(1,1,0)
45.07	2.0115	27.4	(3,-2,1)
45.07	2.0115	27.4	(2,-3,1)
46.53	1.9517	7.8	(1,-1,2)
46.77	1.9422	7.7	(2,0,0)
50.55	1.8055	1.6	(4,-3,0)
50.55	1.8055	1.6	(3,-4,0)
50.73	1.7997	2.8	(1,0,2)
50.73	1.7997	2.8	(0,1,2)
51.77	1.7659	7.9	(4,-4,0)
51.94	1.7605	1.9	(2,-2,2)
52.21	1.7522	8.9	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.62066

eV/atom

Energy/atom

-29.88513

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8851

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

0.5528

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

Si · 0.286

Element Family

Metalloid-Nonmetal

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

26.1683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3314

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.985

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248458

Reference Citation

The crystal structure and related material properties of PrSi2(TcOs)2 were obtained from the Materials Project database (MP-ID: mp-3248458, 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_PrSi2(TcOs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34688265
_cell_length_b   7.34688165
_cell_length_c   4.06155575
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.08142501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSi2(TcOs)2
_chemical_formula_sum   'Pr1 Si2 Tc2 Os2'
_cell_volume   115.90949050
_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  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.58957036  0.41042964  0.50000000  1.0
  Si  Si2  1  0.41042964  0.58957036  0.50000000  1.0
  Tc  Tc3  1  0.69656588  0.30343412  0.00000000  1.0
  Tc  Tc4  1  0.30343412  0.69656588  0.00000000  1.0
  Os  Os5  1  0.81282435  0.18717565  0.50000000  1.0
  Os  Os6  1  0.18717565  0.81282435  0.50000000  1.0

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