Er2MgTl

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983556 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er2MgTl

MP-ID

mp-983556

Elements

Sites

Density

9.0854

g/cm³

Volume

102.94

Å³

Cell a

5.2605

Cell b

5.2605

Cell c

5.2605

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

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 14)

2θ	d (Å)	I	hkl
20.68	4.2952	22.2	(1,1,1)
23.92	3.7198	4.5	(1,1,0)
34.09	2.6303	100.0	(2,1,1)
40.20	2.2431	12.5	(2,2,1)
42.07	2.1476	1.3	(2,2,2)
48.98	1.8599	18.2	(2,2,0)
53.70	1.7067	5.5	(3,2,2)
55.22	1.6635	1.8	(3,2,1)
61.02	1.5186	37.8	(3,3,2)
65.16	1.4317	4.2	(3,3,3)
71.77	1.3151	11.7	(4,2,2)
75.62	1.2575	4.1	(4,3,2)
81.90	1.1763	16.5	(4,3,1)
85.61	1.1345	1.6	(4,4,3)

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Energy Properties

Formation Energy/atom

-0.19839

eV/atom

Energy/atom

-3.48273

eV/atom

Energy above Hull

0.0177

eV/atom

Uncorrected Energy

-31.5592

eV/atom

Volume/atom

25.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0022

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

51.119

GPa

G_VRH

19.866

GPa

Young's Modulus E

52.763

GPa

Poisson Ratio ν

0.328

Pugh Ratio K/G

2.573

Vickers Hardness Est.

0.803

GPa

Ductility

Brittle

Anisotropy

11.788

Lame λ

37.875

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.500

Element Family

Lanthanide

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

3.4547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1571

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.193

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Er-rich Multi-Component

Matrix Element

Er · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

11.7880

Homogeneous Poisson ν

0.3280

Debye Temperature

225.7

Sound Velocity

1,657.7

m/s

Homogeneity

0.3280

Related Tasks

Related computation task IDs (2)

aaaceaon aaaehdug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983556

Reference Citation

The crystal structure and related material properties of Er2MgTl were obtained from the Materials Project database (MP-ID: mp-983556, 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_Er2MgTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26052619
_cell_length_b   5.26052619
_cell_length_c   5.26052619
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2MgTl
_chemical_formula_sum   'Er2 Mg1 Tl1'
_cell_volume   102.93725029
_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
  Er  Er0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Er  Er1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.24999900  0.24999900  0.24999900  1.0
  Tl  Tl3  1  0.75000000  0.75000000  0.75000000  1.0

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