Zr7Sc(Si4W3)4

High-Entropy Materials HEA

MP-ID: mp-3293239 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr7Sc(Si4W3)4

MP-ID

mp-3293239

Elements

Sites

Density

9.8904

g/cm³

Volume

560.59

Å³

Cell a

6.5937

Cell b

6.7583

Cell c

12.5799

α Angle

89.98

β Angle

90.03

γ Angle

89.97

Space Group

Point Group

Crystal System

Triclinic

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
7.03	12.5799	3.4	(0,0,1)
13.10	6.7583	1.1	(0,1,0)
13.43	6.5937	1.0	(1,0,0)
14.08	6.2900	71.6	(0,0,2)
14.88	5.9546	80.7	(0,1,1)
14.88	5.9525	67.9	(0,1,-1)
18.80	4.7208	34.9	(1,1,0)
18.81	4.7184	34.7	(1,-1,0)
20.09	4.4200	2.6	(1,1,-1)
20.09	4.4197	4.1	(1,1,1)
20.09	4.4188	1.1	(1,-1,-1)
20.10	4.4169	2.6	(1,-1,1)
23.56	3.7758	14.3	(1,1,-2)
23.56	3.7757	9.6	(1,-1,-2)
23.56	3.7755	9.3	(1,1,2)
23.58	3.7732	13.9	(1,-1,2)
24.99	3.5638	12.6	(0,1,3)
25.00	3.5625	13.3	(0,1,-3)
26.38	3.3792	1.7	(0,2,0)
27.05	3.2969	19.2	(2,0,0)
27.97	3.1896	1.3	(2,0,-1)
27.98	3.1887	3.1	(2,0,1)
28.38	3.1450	49.6	(0,0,4)
28.47	3.1354	54.5	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.56991

eV/atom

Energy/atom

-26.33216

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3322

eV/atom

Volume/atom

15.57

Å³

c/a Ratio

1.9079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.5624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3756

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.382

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293239

Reference Citation

The crystal structure and related material properties of Zr7Sc(Si4W3)4 were obtained from the Materials Project database (MP-ID: mp-3293239, 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

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Raw CIF Data

# generated using pymatgen
data_Zr7Sc(Si4W3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59372190
_cell_length_b   6.75832442
_cell_length_c   12.57993847
_cell_angle_alpha   89.97599271
_cell_angle_beta   90.03055751
_cell_angle_gamma   89.97094238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Sc(Si4W3)4
_chemical_formula_sum   'Zr7 Sc1 Si16 W12'
_cell_volume   560.59345491
_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
  Zr  Zr0  1  0.49549710  0.66868479  0.59320770  1.0
  Zr  Zr1  1  0.99409841  0.83064312  0.90747004  1.0
  Zr  Zr2  1  0.50602308  0.33027577  0.09261367  1.0
  Zr  Zr3  1  0.00590064  0.17062223  0.40634948  1.0
  Zr  Zr4  1  0.50557955  0.33132790  0.40739003  1.0
  Zr  Zr5  1  0.00604709  0.16861649  0.09293705  1.0
  Zr  Zr6  1  0.49347774  0.66961864  0.90708988  1.0
  Sc  Sc7  1  0.99408731  0.83160812  0.59158040  1.0
  Si  Si8  1  0.66609914  0.95916936  0.45732944  1.0
  Si  Si9  1  0.16572624  0.54142530  0.04322571  1.0
  Si  Si10  1  0.33398075  0.04153741  0.95697621  1.0
  Si  Si11  1  0.83558811  0.46027808  0.54363460  1.0
  Si  Si12  1  0.33299330  0.03982363  0.54319767  1.0
  Si  Si13  1  0.83401703  0.45830099  0.95711117  1.0
  Si  Si14  1  0.66565961  0.95816931  0.04303131  1.0
  Si  Si15  1  0.16503878  0.54225721  0.45700175  1.0
  Si  Si16  1  0.46578675  0.37924061  0.75058982  1.0
  Si  Si17  1  0.96667257  0.11980920  0.74947422  1.0
  Si  Si18  1  0.53367496  0.62023442  0.24974774  1.0
  Si  Si19  1  0.03402548  0.87858945  0.25075777  1.0
  Si  Si20  1  0.70313907  0.86108365  0.74895204  1.0
  Si  Si21  1  0.19923414  0.64042103  0.74895512  1.0
  Si  Si22  1  0.29890408  0.13835041  0.25000695  1.0
  Si  Si23  1  0.79842045  0.36127698  0.24997177  1.0
  W  W24  1  0.66728291  0.16560642  0.62379235  1.0
  W  W25  1  0.16841434  0.33669371  0.87620275  1.0
  W  W26  1  0.33108374  0.83601243  0.12383470  1.0
  W  W27  1  0.82971250  0.66344377  0.37602021  1.0
  W  W28  1  0.33311824  0.83594871  0.37595082  1.0
  W  W29  1  0.83152142  0.66400232  0.12388583  1.0
  W  W30  1  0.66858881  0.16324028  0.87626538  1.0
  W  W31  1  0.16955416  0.33585395  0.62386398  1.0
  W  W32  1  0.83448557  0.50672322  0.75065523  1.0
  W  W33  1  0.33482765  0.99212469  0.75035332  1.0
  W  W34  1  0.16562746  0.49053722  0.25047600  1.0
  W  W35  1  0.66611282  0.00844719  0.25009591  1.0

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