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Ac3GaSi4Hg

High-Entropy Materials HEA

MP-ID: mp-3254295 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3GaSi4Hg
MP-ID
mp-3254295
Elements
4
Sites
18
Density
7.8201
g/cm³
Volume
451.72
ų
Cell a
4.5384
Å
Cell b
4.5387
Å
Cell c
22.1632
Å
α Angle
84.12
°
β Angle
95.88
°
γ Angle
90.00
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
4.03 21.9296 6.8 (0,0,1)
8.06 10.9648 2.2 (0,0,2)
12.11 7.3099 14.4 (0,0,3)
16.17 5.4824 1.0 (0,0,4)
19.67 4.5143 2.7 (1,0,0)
20.25 4.3859 1.0 (0,0,5)
20.49 4.3346 7.2 (0,1,2)
20.49 4.3344 42.6 (1,0,1)
22.05 4.0309 1.5 (1,0,2)
24.21 3.6755 1.1 (1,0,3)
24.35 3.6549 26.1 (0,0,6)
26.84 3.3213 40.9 (0,1,5)
26.84 3.3213 40.9 (0,1,-4)
26.84 3.3212 17.3 (1,0,4)
27.80 3.2093 4.9 (1,-1,-1)
28.10 3.1754 1.8 (1,1,1)
28.99 3.0800 2.4 (1,1,2)
30.42 2.9385 100.0 (1,1,3)
30.42 2.9385 100.0 (1,-1,2)
32.32 2.7696 1.3 (1,1,4)
36.56 2.4580 13.8 (0,1,8)
36.56 2.4580 13.8 (0,1,-7)
36.56 2.4580 29.9 (1,0,7)
36.56 2.4580 29.9 (1,0,-8)
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Energy Properties

Formation Energy/atom
-0.64796
eV/atom
Energy/atom
-34.18331
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.1833
eV/atom
Volume/atom
25.10
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0064
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
2.2191
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3806
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.692
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254295
Reference Citation

The crystal structure and related material properties of Ac3GaSi4Hg were obtained from the Materials Project database (MP-ID: mp-3254295, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ac3GaSi4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53840543
_cell_length_b   4.53872765
_cell_length_c   22.16315871
_cell_angle_alpha   84.12297406
_cell_angle_beta   95.87659118
_cell_angle_gamma   90.00000012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3GaSi4Hg
_chemical_formula_sum   'Ac6 Ga2 Si8 Hg2'
_cell_volume   451.71826389
_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
  Ac  Ac0  1  0.37302319  0.87697681  0.24604638  1.0
  Ac  Ac1  1  0.04029027  0.20970973  0.58057954  1.0
  Ac  Ac2  1  0.70686054  0.54313946  0.91372208  1.0
  Ac  Ac3  1  0.29154065  0.45845935  0.08307830  1.0
  Ac  Ac4  1  0.95974133  0.79025867  0.41948165  1.0
  Ac  Ac5  1  0.62753903  0.12246097  0.75507805  1.0
  Ga  Ga6  1  0.23531573  0.01468427  0.97063147  1.0
  Ga  Ga7  1  0.76349107  0.98650893  0.02698215  1.0
  Si  Si8  1  0.43321960  0.31678040  0.36644119  1.0
  Si  Si9  1  0.10050171  0.64949829  0.70100341  1.0
  Si  Si10  1  0.84385510  0.40614490  0.18771019  1.0
  Si  Si11  1  0.51150644  0.73849356  0.52301187  1.0
  Si  Si12  1  0.17990201  0.07009799  0.85980202  1.0
  Si  Si13  1  0.81938444  0.93061556  0.13877188  1.0
  Si  Si14  1  0.48707361  0.26292639  0.47414723  1.0
  Si  Si15  1  0.15407869  0.59592131  0.80815638  1.0
  Hg  Hg16  1  0.90254031  0.34745969  0.30508062  1.0
  Hg  Hg17  1  0.57013829  0.67986171  0.64027658  1.0
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