ErMgPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079435 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErMgPd

MP-ID

mp-1079435

Elements

Sites

Density

7.8464

g/cm³

Volume

189.19

Å³

Cell a

7.3334

Cell b

7.3334

Cell c

4.0621

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
13.94	6.3509	11.8	(1,0,-1,0)
21.88	4.0621	17.8	(0,0,0,1)
24.27	3.6667	37.1	(2,-1,-1,0)
26.04	3.4220	4.2	(1,0,-1,1)
28.10	3.1755	25.3	(2,0,-2,0)
32.91	2.7218	91.9	(2,-1,-1,1)
35.90	2.5018	100.0	(2,0,-2,1)
37.47	2.4004	8.1	(2,1,-3,0)
37.47	2.4004	16.2	(3,-1,-2,0)
42.71	2.1170	19.5	(3,0,-3,0)
42.71	2.1170	9.8	(3,-3,0,0)
43.81	2.0666	24.9	(3,-1,-2,1)
44.61	2.0311	23.7	(0,0,0,2)
46.97	1.9345	1.2	(1,0,-1,2)
49.73	1.8334	9.5	(4,-2,-2,0)
51.43	1.7767	9.8	(2,-1,-1,2)
51.91	1.7614	21.1	(4,-1,-3,0)
53.56	1.7110	8.6	(2,0,-2,2)
54.95	1.6710	2.5	(4,-2,-2,1)
56.99	1.6160	26.1	(4,-1,-3,1)
59.63	1.5505	12.5	(3,-1,-2,2)
63.47	1.4656	11.9	(3,0,-3,2)
63.47	1.4656	5.9	(3,-3,0,2)
63.89	1.4570	2.0	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.68835

eV/atom

Energy/atom

-4.48104

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0496

eV/atom

Volume/atom

21.02

Å³

c/a Ratio

0.5539

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

0.000

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

0.5057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4370

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.413

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 (2)

aaadszlo aaaemlpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079435

Reference Citation

The crystal structure and related material properties of ErMgPd were obtained from the Materials Project database (MP-ID: mp-1079435, 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_ErMgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33341611
_cell_length_b   7.33341611
_cell_length_c   4.06209041
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErMgPd
_chemical_formula_sum   'Er3 Mg3 Pd3'
_cell_volume   189.18769277
_cell_formula_units_Z   3
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  0.41160456  0.41160456  0.50000000  1.0
  Er  Er1  1  0.58839544  0.00000000  0.50000000  1.0
  Er  Er2  1  0.00000000  0.58839544  0.50000000  1.0
  Mg  Mg3  1  0.75599674  0.75599674  -0.00000000  1.0
  Mg  Mg4  1  0.24400326  1.00000000  0.00000000  1.0
  Mg  Mg5  1  1.00000000  0.24400326  -0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd8  1  0.00000000  -0.00000000  0.50000000  1.0

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