PrSbTe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018936 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PrSbTe

MP-ID

mp-1018936

Elements

Sites

Density

7.0391

g/cm³

Volume

184.13

Å³

Cell a

4.3682

Cell b

4.3682

Cell c

9.6499

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
22.34	3.9795	11.1	(1,0,1)
27.55	3.2382	15.3	(1,0,2)
27.73	3.2166	44.0	(0,0,3)
28.91	3.0888	22.2	(1,1,0)
30.38	2.9418	100.0	(1,1,1)
34.48	2.6014	86.7	(1,1,2)
34.63	2.5901	60.6	(1,0,3)
37.27	2.4125	3.3	(0,0,4)
41.34	2.1841	60.2	(2,0,0)
42.82	2.1118	5.4	(1,0,4)
47.09	1.9300	1.6	(0,0,5)
47.49	1.9147	3.1	(2,1,1)
47.84	1.9013	8.9	(1,1,4)
50.40	1.8107	5.7	(2,1,2)
50.51	1.8069	33.2	(2,0,3)
51.79	1.7654	14.4	(1,0,5)
54.99	1.6697	32.0	(2,1,3)
56.20	1.6367	5.7	(1,1,5)
56.87	1.6191	3.9	(2,0,4)
59.89	1.5444	19.9	(2,2,0)
61.03	1.5182	3.7	(2,1,4)
61.43	1.5093	14.2	(1,0,6)
64.42	1.4462	2.5	(2,0,5)
65.42	1.4265	8.6	(1,1,6)

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Energy Properties

Formation Energy/atom

-1.32283

eV/atom

Energy/atom

-5.34542

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2090

eV/atom

Volume/atom

30.69

Å³

c/a Ratio

2.2091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

57.378

GPa

G_VRH

21.419

GPa

Young's Modulus E

57.146

GPa

Poisson Ratio ν

0.334

Pugh Ratio K/G

2.679

Vickers Hardness Est.

0.792

GPa

Ductility

Brittle

Anisotropy

3.868

Lame λ

43.099

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4459

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.8680

Homogeneous Poisson ν

0.3340

Debye Temperature

274.3

Sound Velocity

1,957.0

m/s

Homogeneity

0.3340

Related Tasks

Related computation task IDs (5)

aaadmwnk aaadsngc aaaemgek aaaeqsvb aaafdizb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018936

Reference Citation

The crystal structure and related material properties of PrSbTe were obtained from the Materials Project database (MP-ID: mp-1018936, 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_PrSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36819175
_cell_length_b   4.36819175
_cell_length_c   9.64987136
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSbTe
_chemical_formula_sum   'Pr2 Sb2 Te2'
_cell_volume   184.13015235
_cell_formula_units_Z   2
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  0.75000000  0.75000000  0.72475367  1.0
  Pr  Pr1  1  0.25000000  0.25000000  0.27524633  1.0
  Sb  Sb2  1  0.75000000  0.25000000  0.00000000  1.0
  Sb  Sb3  1  0.25000000  0.75000000  0.00000000  1.0
  Te  Te4  1  0.75000000  0.75000000  0.37552867  1.0
  Te  Te5  1  0.25000000  0.25000000  0.62447133  1.0

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