DyPaTe4

High-Entropy Materials HEA

MP-ID: mp-3247357 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

DyPaTe4

MP-ID

mp-3247357

Elements

Sites

Density

8.1657

g/cm³

Volume

183.82

Å³

Cell a

8.0375

Cell b

8.0375

Cell c

8.0375

α Angle

149.91

β Angle

134.72

γ Angle

55.33

Space Group

Imm2

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
12.43	7.1188	5.4	(1,1,-1)
15.62	5.6747	51.9	(1,0,0)
22.20	4.0049	4.4	(1,0,-1)
23.63	3.7657	10.6	(2,1,-1)
25.75	3.4599	7.6	(0,0,1)
28.48	3.1340	100.0	(2,1,-2)
28.48	3.1340	100.0	(1,2,-1)
28.69	3.1118	13.6	(1,1,-2)
28.69	3.1118	4.5	(0,2,-1)
28.86	3.0937	24.8	(1,-1,1)
31.53	2.8373	35.6	(2,0,0)
31.53	2.8373	35.6	(0,2,-2)
34.68	2.5867	33.3	(3,2,-2)
36.21	2.4809	21.2	(2,2,-3)
36.21	2.4809	63.5	(3,1,-2)
36.71	2.4483	57.7	(0,1,-2)
36.71	2.4483	57.7	(2,-1,0)
37.92	2.3729	16.0	(3,3,-3)
38.26	2.3522	2.4	(3,2,-3)
38.26	2.3522	2.4	(2,3,-2)
38.56	2.3350	40.4	(3,1,-1)
40.99	2.2017	9.4	(1,2,-3)
40.99	2.2017	9.4	(3,0,-1)
43.36	2.0867	43.2	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.25847

eV/atom

Energy/atom

-36.34292

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3429

eV/atom

Volume/atom

30.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.630%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3581

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247357

Reference Citation

The crystal structure and related material properties of DyPaTe4 were obtained from the Materials Project database (MP-ID: mp-3247357, 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_DyPaTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03751836
_cell_length_b   8.03751762
_cell_length_c   8.03751846
_cell_angle_alpha   149.90521213
_cell_angle_beta   134.72429962
_cell_angle_gamma   55.32691935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPaTe4
_chemical_formula_sum   'Dy1 Pa1 Te4'
_cell_volume   183.82136642
_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
  Dy  Dy0  1  0.13792883  0.13792883  0.00000000  1.0
  Pa  Pa1  1  0.86428823  0.86428823  1.00000000  1.0
  Te  Te2  1  0.70515309  0.20515309  0.50000000  1.0
  Te  Te3  1  0.29487287  0.79487287  0.50000000  1.0
  Te  Te4  1  0.75148500  0.49887799  0.25260501  1.0
  Te  Te5  1  0.24627299  0.49887799  0.74739499  1.0

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