PrSiTc4P

High-Entropy Materials HEA

MP-ID: mp-3248497 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrSiTc4P

MP-ID

mp-3248497

Elements

Sites

Density

8.4958

g/cm³

Volume

115.70

Å³

Cell a

7.1699

Cell b

7.1699

Cell c

4.0810

α Angle

90.00

β Angle

90.00

γ Angle

146.53

Space Group

Amm2

Point Group

mm2

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
12.89	6.8662	26.8	(1,-1,0)
21.78	4.0810	2.5	(0,0,1)
22.48	3.9542	7.0	(1,0,0)
25.39	3.5081	6.1	(1,-1,1)
25.95	3.4331	6.9	(2,-2,0)
29.13	3.0660	3.7	(2,-1,0)
29.13	3.0660	3.7	(1,-2,0)
34.13	2.6271	11.9	(2,-2,1)
36.66	2.4513	100.0	(2,-1,1)
39.37	2.2887	7.7	(3,-3,0)
39.40	2.2868	3.1	(3,-2,0)
39.40	2.2868	3.1	(2,-3,0)
43.85	2.0646	23.1	(1,1,0)
44.40	2.0405	22.3	(0,0,2)
45.44	1.9962	2.7	(3,-3,1)
45.47	1.9950	10.6	(3,-2,1)
45.47	1.9950	10.6	(2,-3,1)
45.90	1.9771	1.1	(2,0,0)
45.90	1.9771	1.1	(0,2,0)
46.42	1.9560	2.0	(1,-1,2)
50.32	1.8133	1.8	(1,0,2)
51.58	1.7720	2.1	(4,-3,0)
51.58	1.7720	2.1	(3,-4,0)
51.66	1.7693	1.1	(3,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.66375

eV/atom

Energy/atom

-22.24067

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2407

eV/atom

Volume/atom

16.53

Å³

c/a Ratio

0.5692

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

15.9695

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3033

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.110

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248497

Reference Citation

The crystal structure and related material properties of PrSiTc4P were obtained from the Materials Project database (MP-ID: mp-3248497, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrSiTc4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16987990
_cell_length_b   7.16987880
_cell_length_c   4.08101279
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.52948516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSiTc4P
_chemical_formula_sum   'Pr1 Si1 Tc4 P1'
_cell_volume   115.70264783
_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  0.00072314  0.99927686  0.00000000  1.0
  Si  Si1  1  0.40934907  0.59065093  0.50000000  1.0
  Tc  Tc2  1  0.80984537  0.19015463  0.50000000  1.0
  Tc  Tc3  1  0.18992145  0.81007855  0.50000000  1.0
  Tc  Tc4  1  0.69663530  0.30336470  0.00000000  1.0
  Tc  Tc5  1  0.30292263  0.69707737  0.00000000  1.0
  P  P6  1  0.59060203  0.40939797  0.50000000  1.0

Get direct link