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Sc12Ga(RuI8)2

High-Entropy Materials HEA

MP-ID: mp-3291586 · Space group: P-1 (#2)

Basic Information

Formula
Sc12Ga(RuI8)2
MP-ID
mp-3291586
Elements
4
Sites
31
Density
4.2273
g/cm³
Volume
1,116.30
ų
Cell a
9.1907
Å
Cell b
11.8077
Å
Cell c
12.4442
Å
α Angle
117.20
°
β Angle
101.26
°
γ Angle
100.92
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.44 10.4761 95.1 (0,0,1)
8.56 10.3326 95.0 (0,1,-1)
8.89 9.9519 62.1 (0,1,0)
11.05 8.0048 2.8 (1,0,-1)
11.29 7.8354 4.0 (1,-1,0)
13.36 6.6271 2.8 (1,-1,1)
13.54 6.5406 6.0 (1,1,-1)
14.52 6.1017 15.1 (0,1,-2)
14.83 5.9729 1.9 (1,-1,-1)
15.10 5.8671 19.9 (0,1,1)
15.30 5.7913 22.2 (0,2,-1)
15.35 5.7707 3.5 (1,0,1)
16.93 5.2380 1.1 (0,0,2)
17.16 5.1663 3.8 (0,2,-2)
19.75 4.4941 1.8 (2,0,-1)
19.83 4.4770 1.7 (2,-1,0)
20.80 4.2708 1.6 (2,0,0)
21.40 4.1524 1.2 (1,-1,-2)
22.24 3.9975 2.0 (0,1,-3)
22.38 3.9733 43.1 (0,2,-3)
22.60 3.9352 2.7 (1,0,2)
22.63 3.9285 3.8 (2,1,-1)
22.70 3.9177 7.1 (2,-2,0)
22.89 3.8858 14.6 (0,1,2)
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Energy Properties

Formation Energy/atom
-1.18395
eV/atom
Energy/atom
-20.28113
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.2811
eV/atom
Volume/atom
36.01
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9900
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000890
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.516
Element Family
Metalloid-Nonmetal
Solute Fraction
0.484
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9964
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2837
J/mol·K
Ω Parameter
1.5171
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.616%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6142
smaller = more stable mixing
VEC
4.355
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.896
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7187
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291586
Reference Citation

The crystal structure and related material properties of Sc12Ga(RuI8)2 were obtained from the Materials Project database (MP-ID: mp-3291586, 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_Sc12Ga(RuI8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19066451
_cell_length_b   11.80771814
_cell_length_c   12.44421692
_cell_angle_alpha   117.20041252
_cell_angle_beta   101.25796379
_cell_angle_gamma   100.91610584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc12Ga(RuI8)2
_chemical_formula_sum   'Sc12 Ga1 Ru2 I16'
_cell_volume   1116.29880347
_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
  Sc  Sc0  1  0.09909622  0.26407711  0.35461397  1.0
  Sc  Sc1  1  0.90090378  0.73592289  0.64538603  1.0
  Sc  Sc2  1  0.76715880  0.53495772  0.32467626  1.0
  Sc  Sc3  1  0.23284120  0.46504228  0.67532374  1.0
  Sc  Sc4  1  0.29066836  0.73657785  0.64545637  1.0
  Sc  Sc5  1  0.70933164  0.26342215  0.35454363  1.0
  Sc  Sc6  1  0.15770410  0.53605250  0.32521924  1.0
  Sc  Sc7  1  0.84229590  0.46394750  0.67478076  1.0
  Sc  Sc8  1  0.40733399  0.36061292  0.27755253  1.0
  Sc  Sc9  1  0.59266601  0.63938708  0.72244747  1.0
  Sc  Sc10  1  0.46026768  0.31655267  0.51999629  1.0
  Sc  Sc11  1  0.53973232  0.68344733  0.48000371  1.0
  Ga  Ga12  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.33685907  0.50059835  0.50006395  1.0
  Ru  Ru14  1  0.66314193  0.49940165  0.49993605  1.0
  I  I15  1  0.39416638  0.74547491  0.89135099  1.0
  I  I16  1  0.60583362  0.25452509  0.10864901  1.0
  I  I17  1  0.18800168  0.96645710  0.78489599  1.0
  I  I18  1  0.81199832  0.03354290  0.21510401  1.0
  I  I19  1  0.33069844  0.08842647  0.24678733  1.0
  I  I20  1  0.66930156  0.91157353  0.75321267  1.0
  I  I21  1  0.56390798  0.43794689  0.80510828  1.0
  I  I22  1  0.43609202  0.56205311  0.19489172  1.0
  I  I23  1  0.30719602  0.83262436  0.46386016  1.0
  I  I24  1  0.69280398  0.16737564  0.53613984  1.0
  I  I25  1  0.16379875  0.16982823  0.53720434  1.0
  I  I26  1  0.83620125  0.83017177  0.46279566  1.0
  I  I27  1  0.92746776  0.57428252  0.15853855  1.0
  I  I28  1  0.07253224  0.42571748  0.84146145  1.0
  I  I29  1  0.93133550  0.74385836  0.89115904  1.0
  I  I30  1  0.06866450  0.25614164  0.10884096  1.0
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