Er3Zr2Pt3O

High-Entropy Materials HEA

MP-ID: mp-3294703 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er3Zr2Pt3O

MP-ID

mp-3294703

Elements

Sites

Density

12.6935

g/cm³

Volume

336.33

Å³

Cell a

8.3265

Cell b

8.3265

Cell c

5.6015

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
21.34	4.1632	7.8	(2,-1,-1,0)
24.69	3.6055	1.9	(2,0,-2,0)
26.68	3.3414	2.2	(2,-1,-1,1)
31.95	2.8008	24.2	(0,0,0,2)
32.86	2.7255	17.9	(3,-1,-2,0)
34.35	2.6108	3.2	(1,0,-1,2)
36.67	2.4508	100.0	(3,-1,-2,1)
37.41	2.4037	19.5	(3,0,-3,0)
38.75	2.3239	39.4	(2,-1,-1,2)
40.80	2.2118	6.6	(2,0,-2,2)
45.35	2.0000	3.1	(4,-1,-3,0)
46.49	1.9533	3.6	(3,-1,-2,2)
46.54	1.9513	7.1	(4,-2,-2,1)
48.32	1.8835	11.7	(3,1,-4,1)
48.32	1.8835	5.8	(4,-1,-3,1)
50.00	1.8240	1.3	(3,0,-3,2)
50.64	1.8027	2.8	(4,0,-4,0)
54.96	1.6707	5.2	(4,-2,-2,2)
58.14	1.5866	4.8	(5,-2,-3,1)
58.67	1.5736	3.6	(5,-1,-4,0)
60.06	1.5404	24.2	(3,-1,-2,3)
61.14	1.5159	7.0	(4,0,-4,2)
64.63	1.4422	8.0	(5,0,-5,0)
65.53	1.4244	2.8	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-1.69535

eV/atom

Energy/atom

-35.88552

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8855

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

0.6727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0176

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.1770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7257

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.296

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294703

Reference Citation

The crystal structure and related material properties of Er3Zr2Pt3O were obtained from the Materials Project database (MP-ID: mp-3294703, 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_Er3Zr2Pt3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32648766
_cell_length_b   8.32648789
_cell_length_c   5.60154211
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Zr2Pt3O
_chemical_formula_sum   'Er6 Zr4 Pt6 O2'
_cell_volume   336.32715850
_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  1.00000000  0.76261617  0.75000000  1.0
  Er  Er1  1  0.00000000  0.23738383  0.25000000  1.0
  Er  Er2  1  0.23738383  0.23738383  0.75000000  1.0
  Er  Er3  1  0.23738383  0.00000000  0.25000000  1.0
  Er  Er4  1  0.76261617  0.76261617  0.25000000  1.0
  Er  Er5  1  0.76261617  0.00000000  0.75000000  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr8  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.50000000  1.0
  Pt  Pt10  1  0.00000000  0.59336188  0.25000000  1.0
  Pt  Pt11  1  1.00000000  0.40663812  0.75000000  1.0
  Pt  Pt12  1  0.40663812  0.40663812  0.25000000  1.0
  Pt  Pt13  1  0.59336188  0.59336188  0.75000000  1.0
  Pt  Pt14  1  0.40663812  0.00000000  0.75000000  1.0
  Pt  Pt15  1  0.59336188  0.00000000  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.00000000  1.0
  O  O17  1  0.00000000  0.00000000  0.50000000  1.0

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