ErTlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018688 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErTlZn

MP-ID

mp-1018688

Elements

Sites

Density

10.5567

g/cm³

Volume

137.49

Å³

Cell a

4.7076

Cell b

4.7076

Cell c

7.1640

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 22)

2θ	d (Å)	I	hkl
21.80	4.0769	1.5	(1,0,-1,0)
24.86	3.5820	4.3	(0,0,0,2)
25.13	3.5433	27.1	(1,0,-1,1)
33.30	2.6909	100.0	(1,0,-1,2)
38.24	2.3538	72.5	(2,-1,-1,0)
43.94	2.0605	6.4	(1,0,-1,3)
46.15	1.9671	5.0	(2,-1,-1,2)
46.31	1.9606	5.6	(2,0,-2,1)
50.99	1.7910	10.6	(0,0,0,4)
51.59	1.7717	29.2	(2,0,-2,2)
59.64	1.5504	2.7	(2,0,-2,3)
61.56	1.5065	5.0	(3,-1,-2,1)
65.49	1.4253	29.9	(2,-1,-1,4)
66.00	1.4155	27.8	(3,-1,-2,2)
69.12	1.3590	12.7	(3,0,-3,0)
69.54	1.3517	1.8	(1,0,-1,5)
73.08	1.2948	3.1	(3,-1,-2,3)
74.71	1.2706	1.2	(3,0,-3,2)
81.85	1.1769	8.1	(4,-2,-2,0)
82.24	1.1722	1.2	(2,0,-2,5)
84.57	1.1459	7.1	(1,0,-1,6)
87.30	1.1169	2.1	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.27930

eV/atom

Energy/atom

-3.01228

eV/atom

Energy above Hull

0.0302

eV/atom

Uncorrected Energy

-3.0123

eV/atom

Volume/atom

22.92

Å³

c/a Ratio

1.5218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Er · 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

2.3344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1866

smaller = more stable mixing

VEC

9.000

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

0.369

Family

Er-rich Multi-Component

Matrix Element

Er · 0.333

Related Tasks

Related computation task IDs (5)

aaacvzwy aaadmqnb aaadrept aaaeuwmc aaafdgii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018688

Reference Citation

The crystal structure and related material properties of ErTlZn were obtained from the Materials Project database (MP-ID: mp-1018688, 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_ErTlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70761596
_cell_length_b   4.70761596
_cell_length_c   7.16394900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTlZn
_chemical_formula_sum   'Er2 Tl2 Zn2'
_cell_volume   137.49445142
_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
  Er  Er0  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er1  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.25000000  1.0
  Tl  Tl3  1  0.66666700  0.33333300  0.75000000  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.75000000  1.0
  Zn  Zn5  1  0.66666700  0.33333300  0.25000000  1.0

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