Ac2SiHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983586 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ac2SiHg

MP-ID

mp-983586

Elements

Sites

Density

9.2127

g/cm³

Volume

123.05

Å³

Cell a

5.5830

Cell b

5.5830

Cell c

5.5830

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 19)

2θ	d (Å)	I	hkl
19.47	4.5585	14.1	(1,1,1)
22.52	3.9478	11.7	(1,1,0)
32.06	2.7915	100.0	(2,1,1)
37.79	2.3806	8.6	(2,1,0)
39.54	2.2792	3.8	(2,2,2)
45.98	1.9739	18.8	(2,2,0)
50.38	1.8114	3.9	(3,2,2)
51.78	1.7655	5.4	(3,2,1)
57.15	1.6117	39.8	(3,3,2)
60.98	1.5195	2.9	(3,3,3)
67.06	1.3957	12.4	(4,2,2)
70.57	1.3346	2.9	(4,2,1)
71.73	1.3159	2.6	(4,3,3)
76.27	1.2484	17.4	(4,3,1)
79.62	1.2041	1.1	(4,4,3)
80.73	1.1903	1.5	(4,2,0)
85.14	1.1396	4.5	(4,4,4)
88.42	1.1056	1.7	(5,3,3)
89.51	1.0949	1.2	(5,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.46146

eV/atom

Energy/atom

-49.31559

eV/atom

Energy above Hull

0.0536

eV/atom

Uncorrected Energy

-49.3156

eV/atom

Volume/atom

30.76

Å³

c/a Ratio

1.0000

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

K_VRH

49.655

GPa

G_VRH

16.682

GPa

Young's Modulus E

45.006

GPa

Poisson Ratio ν

0.349

Pugh Ratio K/G

2.977

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.128

Lame λ

38.534

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.500

Element Family

Actinide

Solute Fraction

0.500

Interstitial Fraction

0.250

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

3.2534

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.929%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4265

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.433

Family

Interstitial Alloy

Matrix Element

Ac · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1280

Homogeneous Poisson ν

0.3490

Debye Temperature

206.9

Sound Velocity

1,512.7

m/s

Homogeneity

0.3490

Related Tasks

Related computation task IDs (5)

aaadoolw aaadwfps aaaehdni aaaeovua aaafblwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983586

Reference Citation

The crystal structure and related material properties of Ac2SiHg were obtained from the Materials Project database (MP-ID: mp-983586, 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_Ac2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58295798
_cell_length_b   5.58295798
_cell_length_c   5.58295798
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2SiHg
_chemical_formula_sum   'Ac2 Si1 Hg1'
_cell_volume   123.04899776
_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
  Ac  Ac0  1  0.50000000  0.50000000  0.50000000  1.0
  Ac  Ac1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si2  1  0.75000000  0.75000000  0.75000000  1.0
  Hg  Hg3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link