Si2HgTe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631331 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Si2HgTe

MP-ID

mp-631331

Elements

Sites

Density

7.2997

g/cm³

Volume

87.43

Å³

Cell a

4.9820

Cell b

4.9820

Cell c

4.9820

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 14)

2θ	d (Å)	I	hkl
21.85	4.0678	8.7	(1,1,1)
25.28	3.5228	59.8	(1,1,0)
36.06	2.4910	100.0	(2,1,1)
42.56	2.1243	5.3	(2,2,1)
44.55	2.0339	18.4	(2,2,2)
51.91	1.7614	17.6	(2,2,0)
56.97	1.6164	2.4	(3,2,2)
58.59	1.5754	24.7	(3,2,1)
64.83	1.4382	36.2	(3,3,2)
69.30	1.3559	1.8	(3,3,3)
76.48	1.2455	11.4	(4,2,2)
80.68	1.1909	1.9	(4,3,2)
82.07	1.1743	12.0	(4,3,3)
87.58	1.1140	16.7	(4,3,1)

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Energy Properties

Formation Energy/atom

0.62475

eV/atom

Energy/atom

-22.45839

eV/atom

Energy above Hull

0.7198

eV/atom

Uncorrected Energy

-2.9388

eV/atom

Volume/atom

21.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.5425

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.254%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0829

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.229

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (5)

aaadcuhv aaadnvsd aaadupjh aaaethau aaafxeyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631331

Reference Citation

The crystal structure and related material properties of Si2HgTe were obtained from the Materials Project database (MP-ID: mp-631331, 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_Si2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98195335
_cell_length_b   4.98195335
_cell_length_c   4.98195335
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2HgTe
_chemical_formula_sum   'Si2 Hg1 Te1'
_cell_volume   87.43472992
_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
  Si  Si0  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si1  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg2  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te3  1  0.50000000  0.50000000  0.50000000  1.0

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