ErMgAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079097 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErMgAg

MP-ID

mp-1079097

Elements

Sites

Density

7.2956

g/cm³

Volume

204.46

Å³

Cell a

7.4952

Cell b

7.4952

Cell c

4.2026

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
13.64	6.4910	11.3	(1,0,-1,0)
21.14	4.2026	16.4	(0,0,0,1)
23.74	3.7476	33.9	(2,-1,-1,0)
25.25	3.5277	4.6	(1,0,-1,1)
27.48	3.2455	24.8	(2,0,-2,0)
32.00	2.7970	28.3	(1,1,-2,1)
32.00	2.7970	56.6	(2,-1,-1,1)
34.93	2.5687	100.0	(2,0,-2,1)
36.63	2.4534	22.8	(3,-1,-2,0)
41.75	2.1637	17.8	(3,0,-3,0)
41.75	2.1637	8.9	(3,-3,0,0)
42.67	2.1188	23.8	(3,-1,-2,1)
43.05	2.1013	23.5	(0,0,0,2)
45.37	1.9991	1.2	(1,0,-1,2)
48.59	1.8738	9.8	(4,-2,-2,0)
49.75	1.8328	9.2	(2,-1,-1,2)
50.71	1.8003	20.1	(4,-1,-3,0)
51.83	1.7639	8.8	(2,0,-2,2)
53.55	1.7114	2.0	(4,-2,-2,1)
55.53	1.6548	25.2	(4,-1,-3,1)
57.77	1.5959	12.1	(3,-1,-2,2)
61.52	1.5074	16.4	(3,0,-3,2)
62.36	1.4891	1.7	(5,-2,-3,0)
65.95	1.4165	4.2	(5,-1,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.25340

eV/atom

Energy/atom

-3.26711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0863

eV/atom

Volume/atom

22.72

Å³

c/a Ratio

0.5607

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

1.9377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3101

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

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)

aaadsnqu aaaemetw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079097

Reference Citation

The crystal structure and related material properties of ErMgAg were obtained from the Materials Project database (MP-ID: mp-1079097, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ErMgAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49516278
_cell_length_b   7.49516278
_cell_length_c   4.20257105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErMgAg
_chemical_formula_sum   'Er3 Mg3 Ag3'
_cell_volume   204.45975920
_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  0.41409232  0.41409232  0.50000000  1.0
  Er  Er1  1  0.58590768  0.00000000  0.50000000  1.0
  Er  Er2  1  0.00000000  0.58590768  0.50000000  1.0
  Mg  Mg3  1  0.75694131  0.75694131  0.00000000  1.0
  Mg  Mg4  1  0.24305869  1.00000000  0.00000000  1.0
  Mg  Mg5  1  1.00000000  0.24305869  -0.00000000  1.0
  Ag  Ag6  1  0.66666700  0.33333300  0.00000000  1.0
  Ag  Ag7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ag  Ag8  1  -0.00000000  0.00000000  0.50000000  1.0

Get direct link