PrThAlZn5

High-Entropy Materials HEA

MP-ID: mp-3295804 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrThAlZn5

MP-ID

mp-3295804

Elements

Sites

Density

7.4733

g/cm³

Volume

323.06

Å³

Cell a

8.4442

Cell b

8.4442

Cell c

8.9034

α Angle

90.00

β Angle

90.00

γ Angle

149.41

Space Group

Cmcm

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
10.86	8.1451	42.0	(1,-1,0)
20.67	4.2971	7.8	(1,0,0)
21.82	4.0726	2.1	(2,-2,0)
22.76	3.9063	36.5	(1,-1,2)
22.98	3.8699	32.7	(1,0,1)
24.03	3.7035	12.7	(2,-2,1)
27.77	3.2122	5.8	(2,-1,1)
28.88	3.0917	8.2	(1,0,2)
32.10	2.7885	4.2	(1,-1,3)
32.88	2.7240	100.0	(2,-1,2)
32.99	2.7150	14.4	(3,-3,0)
34.09	2.6298	88.2	(3,-2,0)
34.54	2.5970	11.9	(3,-3,1)
35.60	2.5221	3.2	(3,-2,1)
36.81	2.4420	74.2	(1,0,3)
37.50	2.3985	21.7	(2,-2,3)
38.85	2.3180	22.9	(3,-3,2)
39.81	2.2642	6.5	(3,-2,2)
40.11	2.2482	6.8	(2,-1,3)
40.50	2.2274	48.7	(1,1,0)
40.53	2.2258	18.5	(0,0,4)
42.05	2.1485	3.5	(2,0,0)
43.89	2.0627	5.1	(4,-3,0)
45.12	2.0095	2.1	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.38891

eV/atom

Energy/atom

-19.65945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6595

eV/atom

Volume/atom

20.19

Å³

c/a Ratio

1.0544

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

27.5617

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1907

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295804

Reference Citation

The crystal structure and related material properties of PrThAlZn5 were obtained from the Materials Project database (MP-ID: mp-3295804, 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…

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Raw CIF Data

# generated using pymatgen
data_PrThAlZn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44416687
_cell_length_b   8.44416707
_cell_length_c   8.90337805
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.41084663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrThAlZn5
_chemical_formula_sum   'Pr2 Th2 Al2 Zn10'
_cell_volume   323.05949315
_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  0.00000000  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.00000000  0.00000000  0.00000000  1.0
  Th  Th2  1  0.20622692  0.79377308  0.25000000  1.0
  Th  Th3  1  0.79377308  0.20622692  0.75000000  1.0
  Al  Al4  1  0.55870798  0.44129202  0.25000000  1.0
  Al  Al5  1  0.44129202  0.55870798  0.75000000  1.0
  Zn  Zn6  1  0.81417749  0.18582251  0.39272782  1.0
  Zn  Zn7  1  0.18582251  0.81417749  0.60727218  1.0
  Zn  Zn8  1  0.81417749  0.18582251  0.10727218  1.0
  Zn  Zn9  1  0.18582251  0.81417749  0.89272782  1.0
  Zn  Zn10  1  0.65125894  0.34874106  0.48128318  1.0
  Zn  Zn11  1  0.34874106  0.65125894  0.51871682  1.0
  Zn  Zn12  1  0.65125894  0.34874106  0.01871682  1.0
  Zn  Zn13  1  0.34874106  0.65125894  0.98128318  1.0
  Zn  Zn14  1  0.40333847  0.59666153  0.25000000  1.0
  Zn  Zn15  1  0.59666153  0.40333847  0.75000000  1.0

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