Sc8Nb11VSi16
High-Entropy Materials HEAMP-ID: mp-3292653 · Space group: P1 (#1)
Basic Information
Formula
Sc8Nb11VSi16
MP-ID
mp-3292653
Elements
4
Sites
36
Density
5.1884
g/cm³
Volume
602.31
ų
Cell a
6.8878
Å
Cell b
6.8910
Å
Cell c
12.6898
Å
α Angle
90.15
°
β Angle
89.88
°
γ Angle
89.99
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.97 | 12.6897 | 6.0 | (0,0,1) |
| 12.85 | 6.8910 | 1.9 | (0,1,0) |
| 12.85 | 6.8878 | 1.8 | (1,0,0) |
| 13.96 | 6.3449 | 1.7 | (0,0,2) |
| 14.61 | 6.0625 | 34.7 | (0,1,-1) |
| 14.62 | 6.0591 | 25.7 | (1,0,1) |
| 14.64 | 6.0490 | 33.8 | (0,1,1) |
| 14.65 | 6.0481 | 43.1 | (1,0,-1) |
| 18.21 | 4.8719 | 49.2 | (1,1,0) |
| 18.21 | 4.8712 | 49.6 | (1,-1,0) |
| 18.99 | 4.6739 | 10.3 | (0,1,-2) |
| 19.00 | 4.6717 | 5.8 | (1,0,2) |
| 19.04 | 4.6616 | 15.7 | (1,0,-2) |
| 19.04 | 4.6615 | 11.0 | (0,1,2) |
| 19.50 | 4.5529 | 15.1 | (1,-1,1) |
| 19.52 | 4.5487 | 15.3 | (1,1,-1) |
| 19.52 | 4.5477 | 8.8 | (1,1,1) |
| 19.54 | 4.5425 | 8.6 | (1,-1,-1) |
| 22.98 | 3.8702 | 11.0 | (1,-1,2) |
| 23.01 | 3.8648 | 11.2 | (1,1,-2) |
| 23.02 | 3.8635 | 4.2 | (1,1,2) |
| 23.06 | 3.8575 | 4.0 | (1,-1,-2) |
| 24.67 | 3.6092 | 5.2 | (0,1,-3) |
| 24.68 | 3.6080 | 3.5 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.84814
eV/atom
Energy/atom
-15.22960
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.2296
eV/atom
Volume/atom
16.73
ų
c/a Ratio
1.8424
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0057
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
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.4161
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.549%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2152
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.456
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-3292653
Reference Citation
The crystal structure and related material properties of Sc8Nb11VSi16 were obtained from the Materials Project database (MP-ID: mp-3292653, 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…
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Raw CIF Data
# generated using pymatgen
data_Sc8Nb11VSi16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88782182
_cell_length_b 6.89104246
_cell_length_c 12.68981463
_cell_angle_alpha 90.15273445
_cell_angle_beta 89.87554210
_cell_angle_gamma 89.99312717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc8Nb11VSi16
_chemical_formula_sum 'Sc8 Nb11 V1 Si16'
_cell_volume 602.30925527
_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 0.00011178 0.65958544 0.03313758 1.0
Sc Sc1 1 0.84073120 0.50257604 0.28162188 1.0
Sc Sc2 1 0.15899436 0.49927975 0.78168004 1.0
Sc Sc3 1 0.50236441 0.84199427 0.71690221 1.0
Sc Sc4 1 0.49705689 0.15812816 0.21915926 1.0
Sc Sc5 1 0.99911219 0.34201618 0.53056578 1.0
Sc Sc6 1 0.65824396 0.00166366 0.96859519 1.0
Sc Sc7 1 0.34040757 0.99910031 0.46846360 1.0
Nb Nb8 1 0.32730948 0.32829636 0.00038364 1.0
Nb Nb9 1 0.17045094 0.83000854 0.25145951 1.0
Nb Nb10 1 0.82805776 0.17207229 0.74890390 1.0
Nb Nb11 1 0.67449597 0.67148234 0.49881316 1.0
Nb Nb12 1 0.00539903 0.15019368 0.12719267 1.0
Nb Nb13 1 0.35123351 0.50497252 0.37705767 1.0
Nb Nb14 1 0.64952224 0.49388498 0.87690630 1.0
Nb Nb15 1 0.50874721 0.34834973 0.62132273 1.0
Nb Nb16 1 0.49387860 0.65129729 0.12430333 1.0
Nb Nb17 1 0.99495500 0.85000505 0.62718834 1.0
Nb Nb18 1 0.14960686 0.00661473 0.87304295 1.0
V V19 1 0.84946754 0.98910401 0.37295475 1.0
Si Si20 1 0.29991128 0.95387213 0.06357540 1.0
Si Si21 1 0.55035752 0.80308656 0.31502478 1.0
Si Si22 1 0.45383589 0.19962957 0.81239495 1.0
Si Si23 1 0.80082913 0.54634943 0.68657240 1.0
Si Si24 1 0.19950282 0.45336405 0.18839051 1.0
Si Si25 1 0.70397318 0.04440269 0.55862549 1.0
Si Si26 1 0.95306962 0.30116871 0.93719395 1.0
Si Si27 1 0.04417228 0.70533955 0.43595994 1.0
Si Si28 1 0.70535211 0.36079559 0.07240056 1.0
Si Si29 1 0.13008490 0.20286306 0.32378219 1.0
Si Si30 1 0.86012270 0.79385984 0.82161021 1.0
Si Si31 1 0.20715699 0.14022489 0.67763636 1.0
Si Si32 1 0.79454927 0.86327547 0.18232427 1.0
Si Si33 1 0.29386910 0.63816190 0.57087070 1.0
Si Si34 1 0.36018592 0.70676393 0.92889105 1.0
Si Si35 1 0.64287778 0.28621531 0.42509074 1.0
