Er2Si2IrPt2

High-Entropy Materials HEA

MP-ID: mp-3295136 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Er2Si2IrPt2

MP-ID

mp-3295136

Elements

Sites

Density

13.4576

g/cm³

Volume

240.14

Å³

Cell a

4.1901

Cell b

6.6133

Cell c

8.6660

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
20.50	4.3330	9.4	(0,0,2)
21.20	4.1901	1.8	(1,0,0)
24.56	3.6243	5.1	(0,1,2)
27.22	3.2767	14.6	(1,1,1)
28.90	3.0894	4.0	(0,2,1)
29.66	3.0121	4.8	(1,0,2)
32.67	2.7412	100.0	(1,1,2)
33.86	2.6472	30.8	(0,1,3)
34.55	2.5957	40.0	(1,2,0)
36.12	2.4866	65.9	(1,2,1)
40.30	2.2380	51.0	(1,1,3)
40.51	2.2267	21.4	(1,2,2)
41.51	2.1755	8.5	(0,2,3)
41.69	2.1665	3.6	(0,0,4)
42.31	2.1364	35.0	(0,3,1)
43.18	2.0950	44.8	(2,0,0)
43.98	2.0588	21.7	(0,1,4)
46.20	1.9648	15.7	(0,3,2)
47.07	1.9307	10.4	(1,2,3)
47.23	1.9245	8.1	(1,0,4)
48.25	1.8861	2.1	(2,0,2)
49.32	1.8478	1.1	(1,1,4)
50.30	1.8138	1.6	(2,1,2)
50.35	1.8122	6.5	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.30264

eV/atom

Energy/atom

-35.69310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6931

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

2.0682

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

2.0145

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4209

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295136

Reference Citation

The crystal structure and related material properties of Er2Si2IrPt2 were obtained from the Materials Project database (MP-ID: mp-3295136, 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_Er2Si2IrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19007792
_cell_length_b   6.61327606
_cell_length_c   8.66598032
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Si2IrPt2
_chemical_formula_sum   'Er4 Si4 Ir2 Pt4'
_cell_volume   240.13554554
_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  0.00000000  0.88318090  0.33180677  1.0
  Er  Er1  1  0.00000000  0.11681910  0.66819323  1.0
  Er  Er2  1  0.00000000  0.38318090  0.16819323  1.0
  Er  Er3  1  0.00000000  0.61681910  0.83180677  1.0
  Si  Si4  1  0.50000000  0.56669602  0.35796464  1.0
  Si  Si5  1  0.50000000  0.43330398  0.64203536  1.0
  Si  Si6  1  0.50000000  0.06669602  0.14203536  1.0
  Si  Si7  1  0.50000000  0.93330398  0.85796464  1.0
  Ir  Ir8  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir9  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt10  1  0.50000000  0.69253055  0.08958785  1.0
  Pt  Pt11  1  0.50000000  0.30746945  0.91041215  1.0
  Pt  Pt12  1  0.50000000  0.19253055  0.41041215  1.0
  Pt  Pt13  1  0.50000000  0.80746945  0.58958785  1.0

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