Pr(SiTc2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249469 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Pr(SiTc2)2

MP-ID

mp-3249469

Elements

Sites

Density

8.2771

g/cm³

Volume

118.18

Å³

Cell a

7.2209

Cell b

7.2209

Cell c

4.1300

α Angle

90.00

β Angle

90.00

γ Angle

146.72

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
12.80	6.9185	29.7	(1,-1,0)
21.52	4.1300	2.7	(0,0,1)
22.44	3.9628	7.0	(1,0,0)
25.11	3.5462	6.9	(1,-1,1)
25.75	3.4592	8.1	(2,-2,0)
29.00	3.0793	8.1	(2,-1,0)
31.28	2.8594	1.8	(1,0,1)
33.80	2.6519	11.0	(2,-2,1)
36.39	2.4687	100.0	(2,-1,1)
39.06	2.3062	7.3	(3,-3,0)
39.17	2.3000	3.3	(3,-2,0)
39.17	2.3000	3.3	(2,-3,0)
43.77	2.0680	23.1	(1,1,0)
43.84	2.0650	23.0	(0,0,2)
45.02	2.0135	3.2	(3,-3,1)
45.12	2.0094	22.1	(3,-2,1)
45.79	1.9814	1.1	(2,0,0)
45.79	1.9814	1.1	(0,2,0)
45.86	1.9787	2.3	(1,-1,2)
49.79	1.8313	1.8	(1,0,2)
51.13	1.7865	1.0	(2,0,1)
51.13	1.7865	1.0	(0,2,1)
51.22	1.7835	3.5	(4,-3,0)
51.48	1.7750	1.2	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.54103

eV/atom

Energy/atom

-22.08534

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0853

eV/atom

Volume/atom

16.88

Å³

c/a Ratio

0.5719

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2694

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Interstitial Alloy

Matrix Element

Tc · 0.571

Related Tasks

Related computation task IDs (1)

aaahcwxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249469

Reference Citation

The crystal structure and related material properties of Pr(SiTc2)2 were obtained from the Materials Project database (MP-ID: mp-3249469, 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_Pr(SiTc2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22093455
_cell_length_b   7.22093386
_cell_length_c   4.12997202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.71545252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(SiTc2)2
_chemical_formula_sum   'Pr1 Si2 Tc4'
_cell_volume   118.18052543
_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  0.59208882  0.40791118  0.50000000  1.0
  Si  Si2  1  0.40791118  0.59208882  0.50000000  1.0
  Tc  Tc3  1  0.80772134  0.19227866  0.50000000  1.0
  Tc  Tc4  1  0.19227866  0.80772134  0.50000000  1.0
  Tc  Tc5  1  0.69693028  0.30306972  0.00000000  1.0
  Tc  Tc6  1  0.30306972  0.69693028  0.00000000  1.0

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