ErSiAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1084844 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErSiAg

MP-ID

mp-1084844

Elements

Sites

Density

8.6509

g/cm³

Volume

174.60

Å³

Cell a

6.9648

Cell b

6.9648

Cell c

4.1564

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
21.38	4.1564	2.7	(0,0,0,1)
25.58	3.4824	19.4	(2,-1,-1,0)
26.04	3.4225	20.6	(1,0,-1,1)
29.62	3.0158	12.1	(2,0,-2,0)
33.57	2.6693	100.0	(2,-1,-1,1)
36.82	2.4410	69.0	(2,0,-2,1)
39.53	2.2798	51.1	(3,-1,-2,0)
43.55	2.0782	23.3	(0,0,0,2)
45.09	2.0106	6.0	(3,0,-3,0)
45.09	2.0106	3.0	(3,-3,0,0)
45.37	1.9988	3.1	(3,-1,-2,1)
51.19	1.7846	6.2	(2,-1,-1,2)
53.55	1.7112	4.9	(2,0,-2,2)
54.88	1.6729	9.6	(4,-1,-3,0)
54.88	1.6729	4.8	(4,-3,-1,0)
57.38	1.6060	1.3	(2,2,-4,1)
57.38	1.6060	2.5	(4,-2,-2,1)
59.57	1.5519	20.6	(4,-1,-3,1)
59.57	1.5519	10.3	(4,-3,-1,1)
60.26	1.5358	9.6	(2,1,-3,2)
60.26	1.5358	19.2	(3,-1,-2,2)
61.49	1.5079	2.3	(4,0,-4,0)
61.49	1.5079	1.2	(4,-4,0,0)
64.49	1.4450	6.1	(3,0,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.59025

eV/atom

Energy/atom

-4.86891

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9870

eV/atom

Volume/atom

19.40

Å³

c/a Ratio

0.5968

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

3.0036

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3184

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.788

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)

aaadncgm aaadszbc aaaelyih aaaeubeb aaafopey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1084844

Reference Citation

The crystal structure and related material properties of ErSiAg were obtained from the Materials Project database (MP-ID: mp-1084844, 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_ErSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96475709
_cell_length_b   6.96475709
_cell_length_c   4.15635905
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSiAg
_chemical_formula_sum   'Er3 Si3 Ag3'
_cell_volume   174.60459008
_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  0.41908219  1.00000000  0.50000000  1.0
  Er  Er1  1  1.00000000  0.41908219  0.50000000  1.0
  Er  Er2  1  0.58091781  0.58091781  0.50000000  1.0
  Si  Si3  1  0.33333300  0.66666700  -0.00000000  1.0
  Si  Si4  1  0.66666700  0.33333300  -0.00000000  1.0
  Si  Si5  1  0.00000000  -0.00000000  0.50000000  1.0
  Ag  Ag6  1  0.74971422  1.00000000  -0.00000000  1.0
  Ag  Ag7  1  1.00000000  0.74971422  0.00000000  1.0
  Ag  Ag8  1  0.25028578  0.25028578  0.00000000  1.0

Get direct link