ErSnPt2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30611 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErSnPt2

MP-ID

mp-30611

Elements

Sites

Density

14.1448

g/cm³

Volume

158.75

Å³

Cell a

4.5103

Cell b

4.5103

Cell c

9.0111

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

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 24)

2θ	d (Å)	I	hkl
19.70	4.5056	5.6	(0,0,0,2)
22.77	3.9060	19.0	(1,0,-1,0)
24.84	3.5838	1.4	(1,0,-1,1)
30.28	2.9514	11.9	(1,0,-1,2)
37.78	2.3811	100.0	(1,0,-1,3)
39.98	2.2551	28.7	(1,1,-2,0)
39.98	2.2551	57.4	(2,-1,-1,0)
44.95	2.0166	2.8	(2,-1,-1,2)
44.95	2.0166	1.4	(1,-2,1,2)
46.50	1.9530	1.9	(2,0,-2,0)
46.54	1.9515	6.4	(1,0,-1,4)
50.96	1.7919	1.9	(2,0,-2,2)
56.18	1.6373	21.4	(2,0,-2,3)
56.18	1.6373	10.7	(2,-2,0,3)
61.77	1.5019	3.1	(0,0,0,6)
62.99	1.4757	2.6	(2,0,-2,4)
66.67	1.4029	1.3	(3,-1,-2,2)
66.73	1.4018	13.3	(1,0,-1,6)
71.16	1.3250	10.6	(2,1,-3,3)
71.16	1.3250	10.6	(3,-1,-2,3)
71.16	1.3250	10.6	(3,-2,-1,3)
72.61	1.3020	10.2	(3,0,-3,0)
72.61	1.3020	5.1	(3,-3,0,0)
76.16	1.2500	3.4	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-1.00911

eV/atom

Energy/atom

-6.18900

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5212

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

1.9979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

131.951

GPa

G_VRH

48.795

GPa

Young's Modulus E

130.321

GPa

Poisson Ratio ν

0.335

Pugh Ratio K/G

2.704

Vickers Hardness Est.

3.071

GPa

Ductility

Brittle

Anisotropy

0.073

Lame λ

99.421

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

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

3.2181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.733%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4247

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.291

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

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0730

Homogeneous Poisson ν

0.3350

Debye Temperature

251.9

Sound Velocity

2,084.1

m/s

Homogeneity

0.3350

Related Tasks

Related computation task IDs (5)

aaadmues aaadspri aaaemswg aaaeuofe aaafdjer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30611

Reference Citation

The crystal structure and related material properties of ErSnPt2 were obtained from the Materials Project database (MP-ID: mp-30611, 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_ErSnPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51028507
_cell_length_b   4.51028483
_cell_length_c   9.01110778
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSnPt2
_chemical_formula_sum   'Er2 Sn2 Pt4'
_cell_volume   158.75113363
_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  0.66666700  0.33333300  0.75000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Sn  Sn3  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pt  Pt4  1  0.66666700  0.33333300  0.08930433  1.0
  Pt  Pt5  1  0.33333300  0.66666700  0.91069567  1.0
  Pt  Pt6  1  0.33333300  0.66666700  0.58930433  1.0
  Pt  Pt7  1  0.66666700  0.33333300  0.41069567  1.0

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