ErPa(PdPt)3

高熵材料 HEA

MP-ID: mp-3251425 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

ErPa(PdPt)3

MP-ID

mp-3251425

Elements

Sites

Density

15.6447

g/cm³

Volume

138.28

Å³

Cell a

4.1002

Cell b

4.1261

Cell c

8.1737

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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 15)

2θ	d (Å)	I	hkl
10.82	8.1737	3.3	(0,0,1)
21.54	4.1261	4.0	(0,1,0)
30.89	2.8946	3.4	(1,0,2)
37.97	2.3696	100.0	(1,1,2)
43.89	2.0630	16.7	(0,2,0)
44.18	2.0501	16.4	(2,0,0)
44.33	2.0434	16.2	(0,0,4)
54.63	1.6800	1.5	(1,2,2)
64.03	1.4542	10.9	(2,2,0)
64.15	1.4518	10.8	(0,2,4)
64.37	1.4473	10.7	(2,0,4)
76.72	1.2423	13.0	(1,3,2)
77.13	1.2366	12.8	(3,1,2)
77.35	1.2337	12.6	(1,1,6)
81.18	1.1848	11.3	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.06436

eV/atom

Energy/atom

-42.83011

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.8301

eV/atom

Volume/atom

17.29

Å³

c/a Ratio

1.9935

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2555

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4381

J/mol·K

Ω Parameter

1.7687

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.612%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3839

smaller = more stable mixing

VEC

10.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251425

Reference Citation

The crystal structure and related material properties of ErPa(PdPt)3 were obtained from the Materials Project database (MP-ID: mp-3251425, 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_ErPa(PdPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10021068
_cell_length_b   4.12607568
_cell_length_c   8.17369293
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErPa(PdPt)3
_chemical_formula_sum   'Er1 Pa1 Pd3 Pt3'
_cell_volume   138.28073524
_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  0.00000000  0.00000000  0.75020427  1.0
  Pa  Pa1  1  0.00000000  0.00000000  0.25020715  1.0
  Pd  Pd2  1  0.50000000  0.50000000  0.25046181  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.74881521  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.49719449  1.0
  Pt  Pt5  1  0.00000000  0.50000000  0.00357520  1.0
  Pt  Pt6  1  0.50000000  0.00000000  0.49614379  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.00339808  1.0

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