DyTlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018680 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

DyTlZn

MP-ID

mp-1018680

Elements

Sites

Density

10.2422

g/cm³

Volume

140.17

Å³

Cell a

4.7157

Cell b

4.7157

Cell c

7.2785

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

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 23)

2θ	d (Å)	I	hkl
21.76	4.0839	1.0	(1,0,-1,0)
24.46	3.6392	5.0	(0,0,0,2)
25.00	3.5616	27.7	(1,0,-1,1)
32.97	2.7170	100.0	(1,0,-1,2)
38.17	2.3579	71.7	(2,-1,-1,0)
43.38	2.0859	6.7	(1,0,-1,3)
45.86	1.9788	5.7	(2,-1,-1,2)
46.17	1.9661	5.7	(2,0,-2,1)
50.13	1.8196	11.0	(0,0,0,4)
51.30	1.7808	19.3	(2,0,-2,2)
51.30	1.7808	9.6	(2,-2,0,2)
59.14	1.5623	2.8	(2,0,-2,3)
61.40	1.5100	5.1	(3,-1,-2,1)
64.71	1.4405	30.5	(2,-1,-1,4)
65.71	1.4210	27.4	(3,-1,-2,2)
68.42	1.3712	1.9	(1,0,-1,5)
68.99	1.3613	12.6	(3,0,-3,0)
72.59	1.3023	3.2	(3,-1,-2,3)
74.40	1.2750	1.3	(3,0,-3,2)
81.14	1.1853	1.2	(2,0,-2,5)
81.68	1.1789	8.0	(4,-2,-2,0)
83.05	1.1629	7.2	(1,0,-1,6)
87.07	1.1192	2.1	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.37329

eV/atom

Energy/atom

-31.73052

eV/atom

Energy above Hull

0.0235

eV/atom

Uncorrected Energy

-3.0489

eV/atom

Volume/atom

23.36

Å³

c/a Ratio

1.5435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Dy · 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

2.2416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1960

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.006

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.333

Related Tasks

Related computation task IDs (5)

aaadmive aaadsmhz aaaeunbt aaaezzuo aaafoeui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018680

Reference Citation

The crystal structure and related material properties of DyTlZn were obtained from the Materials Project database (MP-ID: mp-1018680, 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_DyTlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71571390
_cell_length_b   4.71571390
_cell_length_c   7.27846900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyTlZn
_chemical_formula_sum   'Dy2 Tl2 Zn2'
_cell_volume   140.17338834
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.75000000  1.0
  Tl  Tl3  1  0.66666700  0.33333300  0.25000000  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.25000000  1.0
  Zn  Zn5  1  0.66666700  0.33333300  0.75000000  1.0

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