ErPPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8919 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ErPPd

MP-ID

mp-8919

Elements

Sites

Density

9.6651

g/cm³

Volume

209.37

Å³

Cell a

3.9667

Cell b

6.8653

Cell c

7.6881

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
23.14	3.8441	3.9	(0,0,2)
25.26	3.5252	33.8	(1,0,1)
25.96	3.4326	15.4	(0,2,0)
26.58	3.3541	10.4	(0,1,2)
28.46	3.1359	13.6	(1,1,1)
28.48	3.1344	1.2	(0,2,1)
34.56	2.5957	54.6	(1,2,0)
35.04	2.5612	92.6	(1,1,2)
35.05	2.5604	32.1	(0,2,2)
36.54	2.4593	100.0	(1,2,1)
37.46	2.4009	47.1	(0,1,3)
41.16	2.1933	25.0	(0,3,1)
41.97	2.1526	38.6	(1,0,3)
42.00	2.1512	1.7	(1,2,2)
44.09	2.0540	14.0	(1,1,3)
44.10	2.0535	14.1	(0,2,3)
45.75	1.9834	40.1	(2,0,0)
46.16	1.9664	12.2	(0,3,2)
49.23	1.8509	1.9	(0,1,4)
51.87	1.7626	1.0	(2,0,2)
53.35	1.7173	4.7	(2,2,0)
53.69	1.7072	3.2	(2,1,2)
53.70	1.7069	3.9	(0,3,3)
54.73	1.6773	10.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.27320

eV/atom

Energy/atom

-6.32756

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3397

eV/atom

Volume/atom

17.45

Å³

c/a Ratio

1.9382

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

18.9718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4502

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.633

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Er-rich Multi-Component

Matrix Element

Er · 0.333

Related Tasks

Related computation task IDs (5)

aaadnatj aaadsusg aaaeloji aaaetyqy aaafcdjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8919

Reference Citation

The crystal structure and related material properties of ErPPd were obtained from the Materials Project database (MP-ID: mp-8919, 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_ErPPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96670330
_cell_length_b   6.86526819
_cell_length_c   7.68813674
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErPPd
_chemical_formula_sum   'Er4 P4 Pd4'
_cell_volume   209.36704527
_cell_formula_units_Z   4
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  0.25000000  0.03179883  0.81194963  1.0
  Er  Er1  1  0.75000000  0.96820117  0.18805037  1.0
  Er  Er2  1  0.25000000  0.53179883  0.68805037  1.0
  Er  Er3  1  0.75000000  0.46820117  0.31194963  1.0
  P  P4  1  0.25000000  0.74779649  0.37683598  1.0
  P  P5  1  0.75000000  0.25220351  0.62316402  1.0
  P  P6  1  0.25000000  0.24779649  0.12316402  1.0
  P  P7  1  0.75000000  0.75220351  0.87683598  1.0
  Pd  Pd8  1  0.75000000  0.35118240  0.93837845  1.0
  Pd  Pd9  1  0.25000000  0.64881760  0.06162155  1.0
  Pd  Pd10  1  0.75000000  0.85118240  0.56162155  1.0
  Pd  Pd11  1  0.25000000  0.14881760  0.43837845  1.0

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