Er6Tm4(IrPt)3

High-Entropy Materials HEA

MP-ID: mp-3294410 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Er6Tm4(IrPt)3

MP-ID

mp-3294410

Elements

Sites

Density

12.8561

g/cm³

Volume

733.96

Å³

Cell a

10.8287

Cell b

10.8164

Cell c

6.2663

α Angle

90.00

β Angle

90.02

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.56	7.6527	8.7	(1,1,0)
16.37	5.4144	7.2	(2,0,0)
16.39	5.4082	6.4	(0,2,0)
23.21	3.8319	18.1	(2,1,-1)
23.22	3.8307	16.5	(2,1,1)
23.22	3.8299	17.5	(1,2,-1)
23.23	3.8293	17.4	(1,2,1)
23.25	3.8264	14.8	(2,2,0)
28.49	3.1332	7.9	(0,0,2)
29.68	3.0100	5.9	(1,0,-2)
29.69	3.0094	13.1	(0,1,2)
29.69	3.0094	7.2	(1,0,2)
29.73	3.0051	41.0	(3,1,-1)
29.74	3.0042	32.6	(3,1,1)
29.75	3.0027	38.0	(1,3,-1)
29.76	3.0024	34.3	(1,3,1)
33.03	2.7123	13.4	(2,0,-2)
33.04	2.7114	13.2	(2,0,2)
33.04	2.7111	26.7	(0,2,2)
33.08	2.7079	32.8	(3,2,-1)
33.09	2.7073	38.6	(3,2,1)
33.09	2.7068	32.7	(2,3,-1)
33.10	2.7064	37.6	(2,3,1)
34.08	2.6308	39.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.09213

eV/atom

Energy/atom

-42.06576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.0658

eV/atom

Volume/atom

22.94

Å³

c/a Ratio

0.5787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1950

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1584

J/mol·K

Ω Parameter

6.4320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.295%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4828

smaller = more stable mixing

VEC

11.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9681

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294410

Reference Citation

The crystal structure and related material properties of Er6Tm4(IrPt)3 were obtained from the Materials Project database (MP-ID: mp-3294410, 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_Er6Tm4(IrPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82873512
_cell_length_b   10.81642391
_cell_length_c   6.26629923
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.02037843
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Tm4(IrPt)3
_chemical_formula_sum   'Er12 Tm8 Ir6 Pt6'
_cell_volume   733.96023709
_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  0.29442755  0.09063217  0.37626299  1.0
  Er  Er1  1  0.29442755  0.90936783  0.87626299  1.0
  Er  Er2  1  0.70438805  0.08729318  0.87407698  1.0
  Er  Er3  1  0.70438805  0.91270682  0.37407698  1.0
  Er  Er4  1  0.58333390  0.79192692  0.87532277  1.0
  Er  Er5  1  0.58333390  0.20807308  0.37532277  1.0
  Er  Er6  1  0.41048682  0.79332710  0.37990795  1.0
  Er  Er7  1  0.41048682  0.20667290  0.87990795  1.0
  Er  Er8  1  0.20991681  0.41446279  0.62157783  1.0
  Er  Er9  1  0.20991681  0.58553721  0.12157783  1.0
  Er  Er10  1  0.79577007  0.41260055  0.12284989  1.0
  Er  Er11  1  0.79577007  0.58739945  0.62284989  1.0
  Tm  Tm12  1  0.91475060  0.70444140  0.12426489  1.0
  Tm  Tm13  1  0.91475060  0.29555860  0.62426489  1.0
  Tm  Tm14  1  0.09127089  0.70426458  0.62480517  1.0
  Tm  Tm15  1  0.09127089  0.29573542  0.12480517  1.0
  Tm  Tm16  1  0.99918363  0.99935707  0.50053373  1.0
  Tm  Tm17  1  0.99918363  0.00064293  0.00053373  1.0
  Tm  Tm18  1  0.49757742  0.49851485  0.00010567  1.0
  Tm  Tm19  1  0.49757742  0.50148515  0.50010567  1.0
  Ir  Ir20  1  0.34700218  0.34605181  0.25007703  1.0
  Ir  Ir21  1  0.34700218  0.65394819  0.75007703  1.0
  Ir  Ir22  1  0.49961997  0.99989803  0.12208993  1.0
  Ir  Ir23  1  0.49961997  0.00010197  0.62208993  1.0
  Ir  Ir24  1  0.00047891  0.50015050  0.87762467  1.0
  Ir  Ir25  1  0.00047891  0.49984950  0.37762467  1.0
  Pt  Pt26  1  0.84637891  0.15308595  0.25138611  1.0
  Pt  Pt27  1  0.84637891  0.84691405  0.75138611  1.0
  Pt  Pt28  1  0.15070502  0.15339038  0.74999252  1.0
  Pt  Pt29  1  0.15070502  0.84660962  0.24999252  1.0
  Pt  Pt30  1  0.65471026  0.34731036  0.74912087  1.0
  Pt  Pt31  1  0.65471026  0.65268964  0.24912087  1.0

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