PrTm(AsPt)2

High-Entropy Materials HEA

MP-ID: mp-3294814 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrTm(AsPt)2

MP-ID

mp-3294814

Elements

Sites

Density

11.3817

g/cm³

Volume

247.98

Å³

Cell a

4.2825

Cell b

4.2825

Cell c

15.6130

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.33	7.8065	13.3	(0,0,0,2)
22.78	3.9033	6.8	(0,0,0,4)
24.67	3.6084	19.8	(1,0,-1,1)
24.67	3.6084	9.9	(0,1,-1,1)
33.33	2.6886	100.0	(1,0,-1,4)
33.33	2.6886	50.0	(0,1,-1,4)
34.47	2.6022	3.6	(0,0,0,6)
37.66	2.3887	21.2	(1,0,-1,5)
42.20	2.1413	30.7	(2,-1,-1,0)
42.20	2.1413	61.4	(1,1,-2,0)
42.43	2.1302	5.6	(1,0,-1,6)
43.84	2.0650	1.0	(2,-1,-1,2)
43.84	2.0650	2.1	(1,1,-2,2)
46.53	1.9516	14.0	(0,0,0,8)
47.57	1.9114	2.6	(1,0,-1,7)
47.57	1.9114	1.3	(0,1,-1,7)
48.49	1.8773	1.8	(2,-1,-1,4)
48.49	1.8773	3.6	(1,1,-2,4)
49.50	1.8414	3.2	(2,0,-2,1)
49.50	1.8414	1.6	(0,2,-2,1)
53.02	1.7271	2.4	(1,0,-1,8)
54.81	1.6750	24.4	(2,0,-2,4)
54.81	1.6750	12.2	(0,2,-2,4)
55.58	1.6534	5.6	(2,-1,-1,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.40987

eV/atom

Energy/atom

-34.22912

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2291

eV/atom

Volume/atom

20.66

Å³

c/a Ratio

3.6458

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

As · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4932

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294814

Reference Citation

The crystal structure and related material properties of PrTm(AsPt)2 were obtained from the Materials Project database (MP-ID: mp-3294814, 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_PrTm(AsPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28251218
_cell_length_b   4.28251112
_cell_length_c   15.61304379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTm(AsPt)2
_chemical_formula_sum   'Pr2 Tm2 As4 Pt4'
_cell_volume   247.97921422
_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
  Tm  Tm2  1  0.00000000  0.00000000  0.25000000  1.0
  Tm  Tm3  1  0.00000000  0.00000000  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.87865778  1.0
  As  As5  1  0.66666700  0.33333300  0.12134222  1.0
  As  As6  1  0.66666700  0.33333300  0.37865778  1.0
  As  As7  1  0.33333300  0.66666700  0.62134222  1.0
  Pt  Pt8  1  0.33333300  0.66666700  0.35456415  1.0
  Pt  Pt9  1  0.66666700  0.33333300  0.64543585  1.0
  Pt  Pt10  1  0.66666700  0.33333300  0.85456415  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.14543585  1.0

Get direct link