Er10SiSn6Hg

High-Entropy Materials HEA

MP-ID: mp-3294646 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Er10SiSn6Hg

MP-ID

mp-3294646

Elements

Sites

Density

9.2971

g/cm³

Volume

466.80

Å³

Cell a

9.0544

Cell b

9.0544

Cell c

6.5748

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
17.60	5.0381	2.9	(1,0,-1,1)
19.61	4.5272	1.8	(1,1,-2,0)
23.86	3.7287	6.8	(2,-1,-1,1)
26.47	3.3674	3.6	(2,0,-2,1)
27.13	3.2874	7.1	(0,0,0,2)
29.46	3.0317	3.4	(1,0,-1,2)
30.15	2.9637	3.0	(2,1,-3,0)
30.15	2.9637	5.9	(3,-1,-2,0)
33.16	2.7019	35.3	(2,1,-3,1)
33.16	2.7019	35.3	(3,-1,-2,1)
33.69	2.6601	100.0	(2,-1,-1,2)
34.31	2.6138	63.4	(3,0,-3,0)
39.82	2.2636	2.2	(4,-2,-2,0)
41.00	2.2012	3.2	(3,-1,-2,2)
41.19	2.1916	1.4	(0,0,0,3)
42.22	2.1403	1.4	(2,2,-4,1)
42.85	2.1107	1.9	(1,0,-1,3)
43.85	2.0648	9.6	(4,-1,-3,1)
43.85	2.0648	1.9	(4,-3,-1,1)
46.32	1.9603	3.5	(4,0,-4,0)
48.85	1.8644	8.6	(2,2,-4,2)
48.85	1.8644	17.2	(4,-2,-2,2)
51.89	1.7621	5.6	(2,1,-3,3)
51.89	1.7621	11.3	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.79935

eV/atom

Energy/atom

-31.12563

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1256

eV/atom

Volume/atom

25.93

Å³

c/a Ratio

0.7261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5243

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

6.7361

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3569

smaller = more stable mixing

VEC

8.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.597

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294646

Reference Citation

The crystal structure and related material properties of Er10SiSn6Hg were obtained from the Materials Project database (MP-ID: mp-3294646, 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_Er10SiSn6Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05438275
_cell_length_b   9.05438310
_cell_length_c   6.57477966
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er10SiSn6Hg
_chemical_formula_sum   'Er10 Si1 Sn6 Hg1'
_cell_volume   466.79862800
_cell_formula_units_Z   1
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  0.66666700  0.33333300  0.00000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er2  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er3  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er4  1  0.73960282  0.73960282  0.72591461  1.0
  Er  Er5  1  0.26039718  0.00000000  0.72591461  1.0
  Er  Er6  1  0.00000000  0.26039718  0.72591461  1.0
  Er  Er7  1  0.26039718  0.26039718  0.27408539  1.0
  Er  Er8  1  0.73960282  1.00000000  0.27408539  1.0
  Er  Er9  1  1.00000000  0.73960282  0.27408539  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn11  1  0.38941684  0.38941684  0.75094383  1.0
  Sn  Sn12  1  0.61058316  0.00000000  0.75094383  1.0
  Sn  Sn13  1  0.00000000  0.61058316  0.75094383  1.0
  Sn  Sn14  1  0.61058316  0.61058316  0.24905617  1.0
  Sn  Sn15  1  0.38941684  1.00000000  0.24905617  1.0
  Sn  Sn16  1  1.00000000  0.38941684  0.24905617  1.0
  Hg  Hg17  1  0.00000000  0.00000000  0.00000000  1.0

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