Sc8Nb11Si16W

高熵材料 HEA

MP-ID: mp-3293284 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc8Nb11Si16W

MP-ID

mp-3293284

Elements

Sites

Density

5.5430

g/cm³

Volume

603.59

Å³

Cell a

6.6814

Cell b

6.8958

Cell c

13.1006

α Angle

90.00

β Angle

90.00

γ Angle

90.01

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
6.75	13.1006	13.3	(0,0,1)
12.84	6.8958	3.5	(0,1,0)
13.25	6.6814	3.1	(1,0,0)
13.52	6.5503	59.4	(0,0,2)
14.52	6.1021	80.9	(0,1,1)
14.88	5.9520	5.0	(1,0,1)
18.49	4.7987	21.5	(1,-1,0)
18.49	4.7982	22.4	(1,1,0)
18.68	4.7492	2.9	(0,1,2)
18.97	4.6774	2.8	(1,0,2)
19.70	4.5059	8.1	(1,-1,1)
19.70	4.5055	8.0	(1,1,1)
20.34	4.3669	1.3	(0,0,3)
22.97	3.8711	6.1	(1,-1,2)
22.98	3.8708	6.5	(1,1,2)
24.12	3.6893	10.8	(0,1,3)
24.35	3.6554	1.6	(1,0,3)
26.68	3.3407	9.9	(2,0,0)
26.74	3.3344	1.3	(0,2,1)
27.23	3.2752	3.7	(0,0,4)
27.62	3.2298	24.0	(1,-1,3)
27.62	3.2296	23.7	(1,1,3)
29.14	3.0641	11.4	(1,-2,0)
29.15	3.0639	6.9	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.83720

eV/atom

Energy/atom

-16.25416

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2542

eV/atom

Volume/atom

16.77

Å³

c/a Ratio

1.9608

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

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

0.4326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2421

smaller = more stable mixing

VEC

4.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293284

Reference Citation

The crystal structure and related material properties of Sc8Nb11Si16W were obtained from the Materials Project database (MP-ID: mp-3293284, 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_Sc8Nb11Si16W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68140784
_cell_length_b   6.89580138
_cell_length_c   13.10063971
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00576068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Nb11Si16W
_chemical_formula_sum   'Sc8 Nb11 Si16 W1'
_cell_volume   603.59443494
_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  0.50220984  0.67426607  0.59560427  1.0
  Sc  Sc1  1  0.00233219  0.82644455  0.90452196  1.0
  Sc  Sc2  1  0.49815734  0.32555761  0.09592166  1.0
  Sc  Sc3  1  0.99851574  0.17395142  0.40416832  1.0
  Sc  Sc4  1  0.49815734  0.32555761  0.40407834  1.0
  Sc  Sc5  1  0.99851574  0.17395142  0.09583168  1.0
  Sc  Sc6  1  0.50220984  0.67426607  0.90439573  1.0
  Sc  Sc7  1  0.00233219  0.82644455  0.59547804  1.0
  Nb  Nb8  1  0.66382643  0.17550568  0.62421111  1.0
  Nb  Nb9  1  0.16381904  0.32441752  0.87525690  1.0
  Nb  Nb10  1  0.33581445  0.82602359  0.12578120  1.0
  Nb  Nb11  1  0.83539215  0.67525787  0.37424640  1.0
  Nb  Nb12  1  0.33581445  0.82602359  0.37421880  1.0
  Nb  Nb13  1  0.83539215  0.67525787  0.12575360  1.0
  Nb  Nb14  1  0.66382643  0.17550568  0.87578889  1.0
  Nb  Nb15  1  0.16381904  0.32441752  0.62474310  1.0
  Nb  Nb16  1  0.83797860  0.49498658  0.75000000  1.0
  Nb  Nb17  1  0.33829623  0.00486879  0.75000000  1.0
  Nb  Nb18  1  0.16157328  0.50474246  0.25000000  1.0
  Si  Si19  1  0.66725964  0.96733859  0.45883755  1.0
  Si  Si20  1  0.16754936  0.53301194  0.03921109  1.0
  Si  Si21  1  0.33252385  0.03290802  0.96120750  1.0
  Si  Si22  1  0.83280371  0.46769544  0.53906944  1.0
  Si  Si23  1  0.33252385  0.03290802  0.53879250  1.0
  Si  Si24  1  0.83280371  0.46769544  0.96093056  1.0
  Si  Si25  1  0.66725964  0.96733859  0.04116245  1.0
  Si  Si26  1  0.16754936  0.53301194  0.46078891  1.0
  Si  Si27  1  0.46077903  0.38721414  0.75000000  1.0
  Si  Si28  1  0.96040439  0.11287607  0.75000000  1.0
  Si  Si29  1  0.53930781  0.61272707  0.25000000  1.0
  Si  Si30  1  0.03538856  0.88976410  0.25000000  1.0
  Si  Si31  1  0.70640251  0.86440362  0.75000000  1.0
  Si  Si32  1  0.20625511  0.63575219  0.75000000  1.0
  Si  Si33  1  0.29868864  0.13501714  0.25000000  1.0
  Si  Si34  1  0.79316128  0.35879986  0.25000000  1.0
  W  W35  1  0.66135908  0.99408838  0.25000000  1.0

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