ZrSc3(V3Si4)2

High-Entropy Materials HEA

MP-ID: mp-3294875 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

ZrSc3(V3Si4)2

MP-ID

mp-3294875

Elements

Sites

Density

4.6990

g/cm³

Volume

534.61

Å³

Cell a

6.6079

Cell b

6.6084

Cell c

12.2428

α Angle

90.01

β Angle

89.95

γ Angle

90.00

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
7.22	12.2428	34.6	(0,0,1)
13.40	6.6084	15.4	(0,1,0)
13.40	6.6078	14.9	(1,0,0)
15.23	5.8170	15.3	(1,0,1)
15.23	5.8158	15.0	(0,1,-1)
15.24	5.8148	5.6	(0,1,1)
15.24	5.8129	5.3	(1,0,-1)
18.99	4.6727	6.5	(1,-1,0)
19.76	4.4925	3.3	(1,0,2)
19.77	4.4913	3.0	(0,1,-2)
20.34	4.3662	2.9	(1,1,1)
20.35	4.3644	3.1	(1,-1,-1)
21.78	4.0809	3.4	(0,0,3)
23.95	3.7151	3.5	(1,1,2)
23.96	3.7134	3.8	(1,1,-2)
25.65	3.4726	2.7	(0,1,-3)
25.67	3.4708	3.0	(1,0,-3)
26.98	3.3042	1.7	(0,2,0)
26.99	3.3039	1.5	(2,0,0)
27.97	3.1905	5.8	(2,0,1)
27.97	3.1899	6.6	(0,2,1)
27.98	3.1891	1.1	(2,0,-1)
29.04	3.0749	5.3	(1,-1,3)
29.04	3.0744	6.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.78906

eV/atom

Energy/atom

-12.54866

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5487

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

1.8528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0455

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.3885

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2148

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294875

Reference Citation

The crystal structure and related material properties of ZrSc3(V3Si4)2 were obtained from the Materials Project database (MP-ID: mp-3294875, 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_ZrSc3(V3Si4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60784708
_cell_length_b   6.60843861
_cell_length_c   12.24282990
_cell_angle_alpha   90.01185005
_cell_angle_beta   89.95106708
_cell_angle_gamma   89.99998247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc3(V3Si4)2
_chemical_formula_sum   'Zr2 Sc6 V12 Si16'
_cell_volume   534.61420197
_cell_formula_units_Z   2
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  0.00394125  0.66029822  0.03069282  1.0
  Zr  Zr1  1  0.83925666  0.50410700  0.28092569  1.0
  Sc  Sc2  1  0.16230330  0.49820702  0.77970605  1.0
  Sc  Sc3  1  0.50175378  0.83776628  0.71969559  1.0
  Sc  Sc4  1  0.49825003  0.16250716  0.22012711  1.0
  Sc  Sc5  1  0.99808827  0.33755549  0.52984770  1.0
  Sc  Sc6  1  0.66247875  0.00162209  0.96981334  1.0
  Sc  Sc7  1  0.33787489  0.99786685  0.46998132  1.0
  V  V8  1  0.33009824  0.33413251  0.99997246  1.0
  V  V9  1  0.16594098  0.83024754  0.24994742  1.0
  V  V10  1  0.83183881  0.16829506  0.75028597  1.0
  V  V11  1  0.66853956  0.66807499  0.50011101  1.0
  V  V12  1  0.00693076  0.15830312  0.12595059  1.0
  V  V13  1  0.34257238  0.50725974  0.37581441  1.0
  V  V14  1  0.65718502  0.49221353  0.87674510  1.0
  V  V15  1  0.50831608  0.34343758  0.62369218  1.0
  V  V16  1  0.49333716  0.65739500  0.12318002  1.0
  V  V17  1  0.99194853  0.84311788  0.62649307  1.0
  V  V18  1  0.15597640  0.00648738  0.87394804  1.0
  V  V19  1  0.84241294  0.99160489  0.37291450  1.0
  Si  Si20  1  0.29408045  0.96067618  0.06403424  1.0
  Si  Si21  1  0.53872438  0.79435156  0.31415983  1.0
  Si  Si22  1  0.45914467  0.20662027  0.81398988  1.0
  Si  Si23  1  0.79382444  0.54021025  0.68587820  1.0
  Si  Si24  1  0.21079554  0.45709498  0.18643086  1.0
  Si  Si25  1  0.70639256  0.04000336  0.56418502  1.0
  Si  Si26  1  0.95852905  0.29140387  0.93483962  1.0
  Si  Si27  1  0.04182145  0.70828684  0.43731513  1.0
  Si  Si28  1  0.70360261  0.36947606  0.07016656  1.0
  Si  Si29  1  0.12935621  0.20306634  0.31992745  1.0
  Si  Si30  1  0.86977408  0.79592331  0.81990477  1.0
  Si  Si31  1  0.20372013  0.12925355  0.68032644  1.0
  Si  Si32  1  0.79376030  0.87387090  0.17946141  1.0
  Si  Si33  1  0.29669134  0.62895477  0.56972740  1.0
  Si  Si34  1  0.37271478  0.70533757  0.92925504  1.0
  Si  Si35  1  0.62802723  0.29496984  0.43055676  1.0

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