Er6Sn6Ir5Pt

High-Entropy Materials HEA

MP-ID: mp-3294170 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Er6Sn6Ir5Pt

MP-ID

mp-3294170

Elements

Sites

Density

12.7803

g/cm³

Volume

373.16

Å³

Cell a

7.4344

Cell b

7.4344

Cell c

7.7960

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
23.94	3.7172	19.1	(2,-1,-1,0)
26.73	3.3345	14.3	(1,0,-1,2)
27.71	3.2192	6.8	(2,0,-2,0)
33.31	2.6901	86.6	(1,1,-2,2)
33.31	2.6901	43.3	(2,-1,-1,2)
36.19	2.4822	50.0	(0,2,-2,2)
36.19	2.4822	100.0	(2,0,-2,2)
36.94	2.4335	51.2	(3,-1,-2,0)
42.10	2.1461	75.9	(3,0,-3,0)
43.86	2.0642	37.9	(2,1,-3,2)
43.86	2.0642	18.9	(3,-1,-2,2)
46.60	1.9490	41.0	(0,0,0,4)
48.42	1.8800	1.6	(3,0,-3,2)
49.01	1.8586	11.2	(4,-2,-2,0)
51.15	1.7857	15.0	(4,-1,-3,0)
53.05	1.7261	4.5	(2,-1,-1,4)
54.71	1.6777	5.2	(4,-2,-2,2)
55.08	1.6673	2.0	(2,0,-2,4)
56.70	1.6234	15.4	(4,-1,-3,2)
57.23	1.6096	2.7	(4,0,-4,0)
60.90	1.5212	24.5	(3,-1,-2,4)
62.92	1.4771	2.4	(3,2,-5,0)
62.92	1.4771	1.2	(5,-2,-3,0)
64.59	1.4428	43.5	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

-1.00033

eV/atom

Energy/atom

-37.96223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9622

eV/atom

Volume/atom

20.73

Å³

c/a Ratio

1.0487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

41.2220

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.307%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4127

smaller = more stable mixing

VEC

8.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.414

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294170

Reference Citation

The crystal structure and related material properties of Er6Sn6Ir5Pt were obtained from the Materials Project database (MP-ID: mp-3294170, 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_Er6Sn6Ir5Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43435959
_cell_length_b   7.43436015
_cell_length_c   7.79603727
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Sn6Ir5Pt
_chemical_formula_sum   'Er6 Sn6 Ir5 Pt1'
_cell_volume   373.15709555
_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  0.40304829  0.99596802  0.24846406  1.0
  Er  Er1  1  0.59291973  0.59695171  0.24846406  1.0
  Er  Er2  1  0.00403198  0.40708027  0.24846406  1.0
  Er  Er3  1  0.40275578  0.99543594  0.75154753  1.0
  Er  Er4  1  0.59268016  0.59724422  0.75154753  1.0
  Er  Er5  1  0.00456406  0.40731984  0.75154753  1.0
  Sn  Sn6  1  0.26175792  0.25985343  0.99996729  1.0
  Sn  Sn7  1  0.99809451  0.73824208  0.99996729  1.0
  Sn  Sn8  1  0.00320044  0.74236764  0.49993691  1.0
  Sn  Sn9  1  0.73916620  0.99679956  0.49993691  1.0
  Sn  Sn10  1  0.25763236  0.26083380  0.49993691  1.0
  Sn  Sn11  1  0.74014657  0.00190549  0.99996729  1.0
  Ir  Ir12  1  0.00000000  0.00000000  0.75070077  1.0
  Ir  Ir13  1  0.00000000  0.00000000  0.24915384  1.0
  Ir  Ir14  1  0.66666700  0.33333300  0.99962005  1.0
  Ir  Ir15  1  0.33333300  0.66666700  0.49961617  1.0
  Ir  Ir16  1  0.33333300  0.66666700  0.00043071  1.0
  Pt  Pt17  1  0.66666700  0.33333300  0.50073210  1.0

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