YErTl2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981548 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YErTl2

MP-ID

mp-981548

Elements

Sites

Density

10.3776

g/cm³

Volume

106.40

Å³

Cell a

5.3188

Cell b

5.3188

Cell c

5.3188

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
20.45	4.3428	2.8	(1,1,1)
23.66	3.7610	5.5	(1,1,0)
33.70	2.6594	100.0	(2,1,1)
39.74	2.2680	1.7	(2,2,1)
41.59	2.1714	1.8	(2,2,2)
48.40	1.8805	18.3	(2,2,0)
54.56	1.6820	2.6	(3,2,1)
60.28	1.5354	38.1	(3,3,2)
70.87	1.3297	11.8	(4,2,2)
75.89	1.2537	1.3	(4,3,3)
80.81	1.1893	16.6	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.32731

eV/atom

Energy/atom

-4.28224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.5790

eV/atom

Volume/atom

26.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0014

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

53.212

GPa

G_VRH

14.644

GPa

Young's Modulus E

40.241

GPa

Poisson Ratio ν

0.374

Pugh Ratio K/G

3.634

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.029

Lame λ

43.449

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.386%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1951

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.936

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.0290

Homogeneous Poisson ν

0.3740

Debye Temperature

147.2

Sound Velocity

1,339.9

m/s

Homogeneity

0.3740

Related Tasks

Related computation task IDs (5)

aaadnupf aaadwdwr aaaeilxn aaaeortw aaafizru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981548

Reference Citation

The crystal structure and related material properties of YErTl2 were obtained from the Materials Project database (MP-ID: mp-981548, 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_YErTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31881682
_cell_length_b   5.31881682
_cell_length_c   5.31881682
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YErTl2
_chemical_formula_sum   'Y1 Er1 Tl2'
_cell_volume   106.39717627
_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
  Y  Y0  1  0.75000000  0.75000000  0.75000000  1.0
  Er  Er1  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Tl  Tl3  1  0.50000000  0.50000000  0.50000000  1.0

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