Er2SnAu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31143 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Er2SnAu2

MP-ID

mp-31143

Elements

Sites

Density

12.0992

g/cm³

Volume

465.07

Å³

Cell a

7.9001

Cell b

7.9001

Cell c

7.4517

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
15.86	5.5862	13.9	(1,1,0)
22.51	3.9500	1.4	(2,0,0)
23.88	3.7259	3.3	(0,0,2)
32.04	2.7931	6.1	(2,2,0)
33.05	2.7104	18.6	(2,0,2)
34.29	2.6154	2.9	(2,2,1)
35.00	2.5637	100.0	(2,1,2)
35.95	2.4982	41.7	(3,1,0)
37.97	2.3695	4.2	(1,0,3)
37.99	2.3687	3.5	(3,1,1)
39.71	2.2696	2.2	(1,1,3)
41.20	2.1911	9.7	(3,2,0)
43.62	2.0750	5.6	(3,1,2)
45.95	1.9750	7.4	(4,0,0)
47.45	1.9161	4.5	(4,1,0)
48.18	1.8887	9.0	(3,2,2)
48.89	1.8629	10.9	(0,0,4)
48.91	1.8621	6.3	(3,3,0)
49.08	1.8561	1.7	(2,2,3)
50.51	1.8069	1.7	(3,0,3)
51.75	1.7665	2.4	(4,2,0)
53.80	1.7039	8.4	(4,1,2)
55.14	1.6656	2.7	(3,3,2)
59.66	1.5498	2.1	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.83908

eV/atom

Energy/atom

-4.77764

eV/atom

Energy above Hull

0.0274

eV/atom

Uncorrected Energy

-4.7776

eV/atom

Volume/atom

23.25

Å³

c/a Ratio

0.9432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0298

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.6842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.046%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5821

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Er-rich Multi-Component

Matrix Element

Er · 0.400

Related Tasks

Related computation task IDs (5)

aaaddmtf aaadnkml aaadtfah aaaetkmp aaafbond

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31143

Reference Citation

The crystal structure and related material properties of Er2SnAu2 were obtained from the Materials Project database (MP-ID: mp-31143, 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_Er2SnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90007300
_cell_length_b   7.90007300
_cell_length_c   7.45169300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2SnAu2
_chemical_formula_sum   'Er8 Sn4 Au8'
_cell_volume   465.06875495
_cell_formula_units_Z   4
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  0.18392800  0.18392800  0.00000000  1.0
  Er  Er1  1  0.31607200  0.68392800  0.50000000  1.0
  Er  Er2  1  0.68392800  0.31607200  0.50000000  1.0
  Er  Er3  1  0.81607200  0.81607200  0.00000000  1.0
  Er  Er4  1  0.34264100  0.65735900  0.00000000  1.0
  Er  Er5  1  0.65735900  0.34264100  0.00000000  1.0
  Er  Er6  1  0.84264100  0.84264100  0.50000000  1.0
  Er  Er7  1  0.15735900  0.15735900  0.50000000  1.0
  Sn  Sn8  1  0.00000000  0.50000000  0.75000000  1.0
  Sn  Sn9  1  0.50000000  0.00000000  0.25000000  1.0
  Sn  Sn10  1  0.00000000  0.50000000  0.25000000  1.0
  Sn  Sn11  1  0.50000000  0.00000000  0.75000000  1.0
  Au  Au12  1  0.12774500  0.87225500  0.77802800  1.0
  Au  Au13  1  0.87225500  0.12774500  0.22197200  1.0
  Au  Au14  1  0.37225500  0.37225500  0.27802800  1.0
  Au  Au15  1  0.62774500  0.62774500  0.72197200  1.0
  Au  Au16  1  0.62774500  0.62774500  0.27802800  1.0
  Au  Au17  1  0.87225500  0.12774500  0.77802800  1.0
  Au  Au18  1  0.37225500  0.37225500  0.72197200  1.0
  Au  Au19  1  0.12774500  0.87225500  0.22197200  1.0

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