Er4Sc(SiHg)2

High-Entropy Materials HEA

MP-ID: mp-3296025 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Er4Sc(SiHg)2

MP-ID

mp-3296025

Elements

Sites

Density

9.3037

g/cm³

Volume

418.13

Å³

Cell a

8.6349

Cell b

8.6349

Cell c

7.2994

α Angle

90.00

β Angle

90.00

γ Angle

129.80

Space Group

Cmce

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
11.32	7.8196	79.4	(1,-1,0)
22.74	3.9098	18.5	(2,-2,0)
24.24	3.6711	11.8	(2,-1,1)
26.88	3.3169	29.0	(2,0,0)
26.96	3.3072	29.5	(1,-1,2)
27.24	3.2737	50.0	(1,1,1)
27.90	3.1977	49.8	(1,0,2)
29.58	3.0198	1.5	(2,0,1)
32.34	2.7681	61.3	(2,-1,2)
33.48	2.6763	68.3	(3,-2,1)
33.53	2.6730	100.0	(3,-1,0)
33.59	2.6679	89.2	(2,-2,2)
34.70	2.5853	79.4	(1,1,2)
35.77	2.5100	70.8	(3,-1,1)
36.61	2.4547	30.9	(2,0,2)
39.33	2.2907	28.4	(2,1,1)
39.45	2.2843	27.0	(1,0,3)
39.90	2.2592	27.6	(3,-2,2)
42.57	2.1237	1.6	(4,-2,0)
42.62	2.1211	1.5	(3,-3,2)
42.73	2.1163	25.4	(3,0,1)
42.83	2.1113	23.6	(2,-1,3)
44.16	2.0509	38.5	(4,-3,1)
44.71	2.0267	1.2	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.71396

eV/atom

Energy/atom

-29.97878

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9788

eV/atom

Volume/atom

23.23

Å³

c/a Ratio

0.8453

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

1.6417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.504%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3444

smaller = more stable mixing

VEC

9.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.215

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296025

Reference Citation

The crystal structure and related material properties of Er4Sc(SiHg)2 were obtained from the Materials Project database (MP-ID: mp-3296025, 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_Er4Sc(SiHg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63488404
_cell_length_b   8.63488389
_cell_length_c   7.29940970
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   129.80229438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4Sc(SiHg)2
_chemical_formula_sum   'Er8 Sc2 Si4 Hg4'
_cell_volume   418.12658519
_cell_formula_units_Z   2
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  0.05389647  0.30870874  0.32446484  1.0
  Er  Er1  1  0.94610353  0.69129126  0.67553516  1.0
  Er  Er2  1  0.44610353  0.19129126  0.82446484  1.0
  Er  Er3  1  0.80870874  0.55389647  0.17553516  1.0
  Er  Er4  1  0.55389647  0.80870874  0.17553516  1.0
  Er  Er5  1  0.19129126  0.44610353  0.82446484  1.0
  Er  Er6  1  0.69129126  0.94610353  0.67553516  1.0
  Er  Er7  1  0.30870874  0.05389647  0.32446484  1.0
  Sc  Sc8  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc9  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si10  1  0.37872927  0.37872927  0.12455245  1.0
  Si  Si11  1  0.62127073  0.62127073  0.87544755  1.0
  Si  Si12  1  0.12127073  0.12127073  0.62455245  1.0
  Si  Si13  1  0.87872927  0.87872927  0.37544755  1.0
  Hg  Hg14  1  0.78243735  0.21756265  0.00000000  1.0
  Hg  Hg15  1  0.21756365  0.78243735  0.00000000  1.0
  Hg  Hg16  1  0.71756265  0.28243735  0.50000000  1.0
  Hg  Hg17  1  0.28243735  0.71756265  0.50000000  1.0

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