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Sc8Ta11CrSi16

High-Entropy Materials HEA

MP-ID: mp-3316438 · Space group: P1 (#1)

Basic Information

Formula
Sc8Ta11CrSi16
MP-ID
mp-3316438
Elements
4
Sites
36
Density
7.9883
g/cm³
Volume
592.73
ų
Cell a
6.8494
Å
Cell b
6.8535
Å
Cell c
12.6270
Å
α Angle
90.21
°
β Angle
89.93
°
γ Angle
89.98
°
Space Group
P1
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
7.00 12.6269 20.3 (0,0,1)
12.92 6.8534 6.0 (0,1,0)
12.93 6.8494 5.8 (1,0,0)
14.03 6.3135 5.3 (0,0,2)
14.68 6.0328 54.1 (0,1,-1)
14.71 6.0235 37.9 (1,0,1)
14.72 6.0178 75.8 (1,0,-1)
14.73 6.0140 54.9 (0,1,1)
18.31 4.8456 100.0 (1,1,0)
18.32 4.8437 97.0 (1,-1,0)
19.08 4.6521 19.7 (0,1,-2)
19.11 4.6448 8.3 (1,0,2)
19.13 4.6396 30.3 (1,0,-2)
19.15 4.6349 19.3 (0,1,2)
19.61 4.5276 30.7 (1,-1,1)
19.61 4.5267 28.9 (1,1,-1)
19.64 4.5212 14.9 (1,1,1)
19.65 4.5172 14.6 (1,-1,-1)
21.11 4.2090 2.2 (0,0,3)
23.11 3.8494 28.9 (1,-1,2)
23.12 3.8473 29.5 (1,1,-2)
23.16 3.8406 10.7 (1,1,2)
23.18 3.8366 11.1 (1,-1,-2)
24.78 3.5926 11.1 (0,1,-3)
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Energy Properties

Formation Energy/atom
-0.77663
eV/atom
Energy/atom
-22.47529
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4753
eV/atom
Volume/atom
16.46
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
1.1978
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002020
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
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.4513
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.601%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2310
smaller = more stable mixing
VEC
4.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.268
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3316438
Reference Citation

The crystal structure and related material properties of Sc8Ta11CrSi16 were obtained from the Materials Project database (MP-ID: mp-3316438, 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_Sc8Ta11CrSi16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84937137
_cell_length_b   6.85344737
_cell_length_c   12.62699389
_cell_angle_alpha   90.21324320
_cell_angle_beta   89.93476009
_cell_angle_gamma   89.97809312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Ta11CrSi16
_chemical_formula_sum   'Sc8 Ta11 Cr1 Si16'
_cell_volume   592.72936597
_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  0.99996962  0.66093915  0.03279476  1.0
  Sc  Sc1  1  0.83991099  0.50327054  0.28122714  1.0
  Sc  Sc2  1  0.16038185  0.49993635  0.78120531  1.0
  Sc  Sc3  1  0.50140015  0.84059195  0.71747982  1.0
  Sc  Sc4  1  0.49615395  0.15915539  0.21917100  1.0
  Sc  Sc5  1  0.99974217  0.34239530  0.53051876  1.0
  Sc  Sc6  1  0.65956050  0.00132778  0.96912000  1.0
  Sc  Sc7  1  0.33948458  0.99941094  0.46918769  1.0
  Ta  Ta8  1  0.32841958  0.32913773  0.00017866  1.0
  Ta  Ta9  1  0.17214430  0.82980295  0.25073399  1.0
  Ta  Ta10  1  0.82887784  0.17151473  0.74895005  1.0
  Ta  Ta11  1  0.67346131  0.66868020  0.49965179  1.0
  Ta  Ta12  1  0.00535228  0.15037268  0.12666547  1.0
  Ta  Ta13  1  0.34964123  0.50433473  0.37691959  1.0
  Ta  Ta14  1  0.65031095  0.49394883  0.87672390  1.0
  Ta  Ta15  1  0.50936703  0.34632793  0.62154242  1.0
  Ta  Ta16  1  0.49389304  0.65245045  0.12454586  1.0
  Ta  Ta17  1  0.99539441  0.84767745  0.62755805  1.0
  Ta  Ta18  1  0.15050447  0.00677728  0.87325616  1.0
  Cr  Cr19  1  0.84551373  0.99326417  0.37220434  1.0
  Si  Si20  1  0.30097068  0.95544538  0.06355553  1.0
  Si  Si21  1  0.54933115  0.80309506  0.31598596  1.0
  Si  Si22  1  0.45546432  0.19860586  0.81283700  1.0
  Si  Si23  1  0.80132531  0.54462375  0.68663866  1.0
  Si  Si24  1  0.19901805  0.45468106  0.18784028  1.0
  Si  Si25  1  0.70360249  0.04136643  0.55923765  1.0
  Si  Si26  1  0.95454443  0.30227722  0.93680880  1.0
  Si  Si27  1  0.04238783  0.70720536  0.43569110  1.0
  Si  Si28  1  0.70494391  0.36096936  0.07242626  1.0
  Si  Si29  1  0.12965358  0.20141464  0.32273290  1.0
  Si  Si30  1  0.85993405  0.79472812  0.82157242  1.0
  Si  Si31  1  0.20636846  0.14022579  0.67758490  1.0
  Si  Si32  1  0.79559162  0.86350160  0.18209791  1.0
  Si  Si33  1  0.29462691  0.63705410  0.57052402  1.0
  Si  Si34  1  0.36045712  0.70639083  0.92905510  1.0
  Si  Si35  1  0.64229609  0.28709793  0.42577276  1.0
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