DyThTe4

High-Entropy Materials HEA

MP-ID: mp-3251228 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

DyThTe4

MP-ID

mp-3251228

Elements

Sites

Density

7.8624

g/cm³

Volume

191.12

Å³

Cell a

8.0896

Cell b

8.0896

Cell c

8.0896

α Angle

149.18

β Angle

134.83

γ Angle

55.69

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
12.37	7.1531	1.8	(1,1,-1)
15.55	5.6996	24.1	(1,0,0)
21.58	4.1178	2.1	(1,0,-1)
23.52	3.7831	2.9	(2,1,-1)
23.52	3.7831	2.9	(1,2,-2)
25.19	3.5358	3.7	(1,-1,0)
27.94	3.1934	100.0	(2,1,-2)
28.15	3.1697	2.2	(2,0,-1)
28.15	3.1697	6.6	(1,1,-2)
28.73	3.1070	11.8	(1,-1,1)
31.39	2.8498	35.4	(2,0,0)
34.51	2.5990	14.9	(3,2,-2)
35.71	2.5145	20.9	(3,1,-2)
35.71	2.5145	20.9	(2,2,-1)
36.22	2.4802	55.8	(2,-1,0)
37.73	2.3844	8.0	(3,3,-3)
38.38	2.3456	18.6	(3,1,-1)
40.51	2.2269	6.8	(3,0,-1)
40.51	2.2269	2.3	(0,3,-2)
42.03	2.1499	22.4	(1,-1,-1)
44.18	2.0500	1.6	(2,-1,1)
45.07	2.0115	3.5	(2,-1,-1)
45.91	1.9769	2.7	(4,2,-3)
46.79	1.9414	15.8	(4,3,-3)

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Energy Properties

Formation Energy/atom

-1.43068

eV/atom

Energy/atom

-35.95167

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.9517

eV/atom

Volume/atom

31.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

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

0.3967

smaller = more stable mixing

VEC

4.667

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)

aaahczng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251228

Reference Citation

The crystal structure and related material properties of DyThTe4 were obtained from the Materials Project database (MP-ID: mp-3251228, 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_DyThTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08963739
_cell_length_b   8.08963629
_cell_length_c   8.08963683
_cell_angle_alpha   149.17609544
_cell_angle_beta   134.82726945
_cell_angle_gamma   55.68668501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyThTe4
_chemical_formula_sum   'Dy1 Th1 Te4'
_cell_volume   191.12306875
_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  0.13963507  0.13963507  0.00000000  1.0
  Th  Th1  1  0.86314745  0.86314745  1.00000000  1.0
  Te  Te2  1  0.70390450  0.20390450  0.50000000  1.0
  Te  Te3  1  0.29150833  0.79150833  0.50000000  1.0
  Te  Te4  1  0.75332750  0.50090232  0.25242418  1.0
  Te  Te5  1  0.24847814  0.50090232  0.74757582  1.0

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