ZrSc7(Nb3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3293293 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

ZrSc7(Nb3Si4)4

MP-ID

mp-3293293

Elements

Sites

Density

5.3812

g/cm³

Volume

607.95

Å³

Cell a

6.7032

Cell b

6.9081

Cell c

13.1291

α Angle

89.97

β Angle

90.06

γ Angle

89.98

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
6.73	13.1291	9.0	(0,0,1)
12.81	6.9081	2.4	(0,1,0)
13.21	6.7032	2.3	(1,0,0)
13.49	6.5645	67.8	(0,0,2)
14.49	6.1148	76.4	(0,1,1)
14.49	6.1121	58.7	(0,1,-1)
14.83	5.9727	1.8	(1,0,-1)
14.85	5.9675	1.8	(1,0,1)
18.44	4.8115	28.3	(1,1,0)
18.45	4.8098	27.5	(1,-1,0)
18.65	4.7574	1.0	(0,1,-2)
18.91	4.6926	1.0	(1,0,-2)
18.93	4.6876	1.0	(1,0,2)
19.65	4.5183	5.1	(1,1,-1)
19.65	4.5179	2.6	(1,-1,-1)
19.65	4.5171	3.3	(1,1,1)
22.91	3.8819	1.4	(1,-1,-2)
22.91	3.8815	5.5	(1,1,-2)
22.92	3.8800	1.2	(1,1,2)
22.93	3.8778	5.2	(1,-1,2)
24.07	3.6978	6.1	(0,1,3)
24.08	3.6961	7.4	(0,1,-3)
25.79	3.4540	2.1	(0,2,0)
26.60	3.3516	10.7	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.86489

eV/atom

Energy/atom

-15.85734

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8573

eV/atom

Volume/atom

16.89

Å³

c/a Ratio

1.9586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.4067

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.514%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2167

smaller = more stable mixing

VEC

4.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.628

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293293

Reference Citation

The crystal structure and related material properties of ZrSc7(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293293, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZrSc7(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70317649
_cell_length_b   6.90804880
_cell_length_c   13.12908608
_cell_angle_alpha   89.96984949
_cell_angle_beta   90.06094288
_cell_angle_gamma   89.98003796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc7(Nb3Si4)4
_chemical_formula_sum   'Zr1 Sc7 Nb12 Si16'
_cell_volume   607.95329238
_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  0.50363039  0.67512364  0.59724403  1.0
  Sc  Sc1  1  0.00205408  0.82600146  0.90439889  1.0
  Sc  Sc2  1  0.49788047  0.32581937  0.09603542  1.0
  Sc  Sc3  1  0.99843250  0.17365049  0.40401750  1.0
  Sc  Sc4  1  0.49856351  0.32693318  0.40421616  1.0
  Sc  Sc5  1  0.99778674  0.17389789  0.09606690  1.0
  Sc  Sc6  1  0.50191811  0.67367934  0.90427935  1.0
  Sc  Sc7  1  0.00034630  0.82586221  0.59551879  1.0
  Nb  Nb8  1  0.66236413  0.17537208  0.62423921  1.0
  Nb  Nb9  1  0.16367039  0.32393857  0.87500842  1.0
  Nb  Nb10  1  0.33637245  0.82409621  0.12475012  1.0
  Nb  Nb11  1  0.83649527  0.67574307  0.37523908  1.0
  Nb  Nb12  1  0.33743203  0.82309682  0.37544542  1.0
  Nb  Nb13  1  0.83684034  0.67587897  0.12474539  1.0
  Nb  Nb14  1  0.66349644  0.17600757  0.87466891  1.0
  Nb  Nb15  1  0.16451558  0.32575924  0.62457380  1.0
  Nb  Nb16  1  0.83706837  0.49507370  0.74954606  1.0
  Nb  Nb17  1  0.33772046  0.00404428  0.74897858  1.0
  Nb  Nb18  1  0.16253570  0.50496003  0.25028535  1.0
  Nb  Nb19  1  0.66212435  0.99446620  0.25019296  1.0
  Si  Si20  1  0.66744376  0.96786818  0.46072778  1.0
  Si  Si21  1  0.16723227  0.53225116  0.03918155  1.0
  Si  Si22  1  0.33254569  0.03281015  0.96113574  1.0
  Si  Si23  1  0.83231831  0.46598238  0.53836094  1.0
  Si  Si24  1  0.33111064  0.03387719  0.53839614  1.0
  Si  Si25  1  0.83261517  0.46711235  0.96112943  1.0
  Si  Si26  1  0.66701772  0.96771424  0.03925244  1.0
  Si  Si27  1  0.16842558  0.53258295  0.46102955  1.0
  Si  Si28  1  0.45976541  0.38675032  0.75027258  1.0
  Si  Si29  1  0.96052090  0.11364340  0.74951343  1.0
  Si  Si30  1  0.54019145  0.61266803  0.24958653  1.0
  Si  Si31  1  0.04011051  0.88674628  0.24999307  1.0
  Si  Si32  1  0.70678259  0.86553293  0.75101253  1.0
  Si  Si33  1  0.20432735  0.63556682  0.75086562  1.0
  Si  Si34  1  0.29410329  0.13533335  0.25000922  1.0
  Si  Si35  1  0.79424273  0.36415394  0.25008416  1.0

Get direct link