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Ac6AlSi11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3291676 · Space group: Imm2 (#44)

Basic Information

Formula
Ac6AlSi11
MP-ID
mp-3291676
Elements
3
Sites
18
Density
6.4631
g/cm³
Volume
436.24
ų
Cell a
4.5468
Å
Cell b
4.5825
Å
Cell c
21.1846
Å
α Angle
83.79
°
β Angle
96.16
°
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
20.40 4.3538 39.8 (0,1,2)
20.54 4.3232 39.8 (1,0,-2)
25.53 3.4895 29.7 (0,0,6)
27.32 3.2649 36.1 (0,1,5)
27.43 3.2519 33.7 (1,0,-5)
30.52 2.9295 33.3 (1,-1,-4)
30.52 2.9295 100.0 (1,1,3)
37.73 2.3841 21.2 (0,1,8)
37.82 2.3790 11.7 (1,0,-8)
37.82 2.3790 11.7 (1,0,7)
39.32 2.2912 21.2 (0,2,1)
39.64 2.2734 20.7 (2,0,-1)
44.77 2.0245 11.7 (1,-2,-3)
44.98 2.0152 11.3 (2,-1,-3)
47.47 1.9153 11.9 (0,2,7)
47.75 1.9048 5.8 (2,0,-7)
47.75 1.9048 5.8 (2,0,5)
48.22 1.8872 16.8 (1,-1,-10)
48.61 1.8730 14.6 (1,-2,-6)
48.81 1.8657 7.7 (2,-1,-6)
48.81 1.8657 7.7 (2,-1,3)
49.88 1.8284 10.5 (0,1,11)
49.94 1.8261 4.5 (1,0,-11)
49.94 1.8261 4.5 (1,0,10)
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Energy Properties

Formation Energy/atom
-0.60291
eV/atom
Energy/atom
-29.21782
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2178
eV/atom
Volume/atom
24.24
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
0.0085
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.611
Element Family
Metalloid-Nonmetal
Solute Fraction
0.389
Interstitial Fraction
0.611

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8277
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8818
J/mol·K
Ω Parameter
9.6524
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.080%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3715
smaller = more stable mixing
VEC
3.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.086
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7534
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.550
Family
Interstitial Alloy
Matrix Element
Si · 0.611

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291676
Reference Citation

The crystal structure and related material properties of Ac6AlSi11 were obtained from the Materials Project database (MP-ID: mp-3291676, 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_Ac6AlSi11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54681665
_cell_length_b   4.58245937
_cell_length_c   21.18458153
_cell_angle_alpha   83.79099633
_cell_angle_beta   96.16052742
_cell_angle_gamma   90.00000446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac6AlSi11
_chemical_formula_sum   'Ac6 Al1 Si11'
_cell_volume   436.24018039
_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  0.37640152  0.87359848  0.25280303  1.0
  Ac  Ac1  1  0.04155407  0.20844593  0.58310815  1.0
  Ac  Ac2  1  0.70594096  0.54405904  0.91188592  1.0
  Ac  Ac3  1  0.29297903  0.45702097  0.08595606  1.0
  Ac  Ac4  1  0.95874825  0.79125175  0.41749549  1.0
  Ac  Ac5  1  0.62392203  0.12607797  0.74784407  1.0
  Al  Al6  1  0.76365693  0.98634307  0.02731385  1.0
  Si  Si7  1  0.90438277  0.34561723  0.30876354  1.0
  Si  Si8  1  0.56935351  0.68064649  0.63870402  1.0
  Si  Si9  1  0.23493612  0.01506388  0.96987423  1.0
  Si  Si10  1  0.43099117  0.31900883  0.36198433  1.0
  Si  Si11  1  0.09605195  0.65394805  0.69210191  1.0
  Si  Si12  1  0.84810900  0.40189100  0.19621799  1.0
  Si  Si13  1  0.51321640  0.73678360  0.52643280  1.0
  Si  Si14  1  0.17844876  0.07155124  0.85689652  1.0
  Si  Si15  1  0.82210890  0.92789110  0.14422081  1.0
  Si  Si16  1  0.48705401  0.26294599  0.47411102  1.0
  Si  Si17  1  0.15214463  0.59785537  0.80428725  1.0
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