Y3Zr5(Nb3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3292655 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y3Zr5(Nb3Si4)4

MP-ID

mp-3292655

Elements

Sites

Density

6.1215

g/cm³

Volume

620.40

Å³

Cell a

6.9482

Cell b

6.9494

Cell c

12.8487

α Angle

89.94

β Angle

90.10

γ Angle

89.77

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
14.48	6.1162	6.1	(1,0,-1)
14.48	6.1151	5.7	(0,1,1)
14.50	6.1100	6.9	(0,1,-1)
14.50	6.1073	5.2	(1,0,1)
18.02	4.9232	4.0	(1,1,0)
18.09	4.9039	4.9	(1,-1,0)
18.80	4.7211	1.1	(1,0,-2)
18.83	4.7129	1.0	(1,0,2)
22.75	3.9087	4.8	(1,1,-2)
22.76	3.9067	4.5	(1,1,2)
22.79	3.9017	3.9	(1,-1,-2)
22.84	3.8944	4.3	(1,-1,2)
25.64	3.4747	3.8	(0,2,0)
25.64	3.4741	3.9	(2,0,0)
26.57	3.3551	9.6	(2,0,-1)
26.57	3.3550	9.3	(0,2,1)
26.58	3.3534	9.8	(0,2,-1)
26.59	3.3522	9.0	(2,0,1)
27.60	3.2321	28.2	(1,1,-3)
27.61	3.2304	29.2	(1,1,3)
27.63	3.2289	27.7	(1,-1,-3)
27.68	3.2227	26.1	(1,-1,3)
28.68	3.1126	2.5	(1,2,0)
28.68	3.1123	2.2	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.89964

eV/atom

Energy/atom

-17.89628

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8963

eV/atom

Volume/atom

17.23

Å³

c/a Ratio

1.8492

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0159

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.4078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2409

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.002

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292655

Reference Citation

The crystal structure and related material properties of Y3Zr5(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3292655, 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_Y3Zr5(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94817727
_cell_length_b   6.94940333
_cell_length_c   12.84864824
_cell_angle_alpha   89.94343151
_cell_angle_beta   90.09997032
_cell_angle_gamma   89.77453514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Zr5(Nb3Si4)4
_chemical_formula_sum   'Y3 Zr5 Nb12 Si16'
_cell_volume   620.39974349
_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
  Y  Y0  1  0.99774388  0.65905834  0.03223523  1.0
  Y  Y1  1  0.00318401  0.33942830  0.53108585  1.0
  Y  Y2  1  0.65941715  0.99776627  0.96794978  1.0
  Zr  Zr3  1  0.15927728  0.49671644  0.78198805  1.0
  Zr  Zr4  1  0.84127295  0.50280781  0.28426983  1.0
  Zr  Zr5  1  0.49707077  0.15956633  0.21831960  1.0
  Zr  Zr6  1  0.50299433  0.84166506  0.71677061  1.0
  Zr  Zr7  1  0.34489322  0.99591701  0.46678289  1.0
  Nb  Nb8  1  0.34847719  0.50675704  0.37588305  1.0
  Nb  Nb9  1  0.84536897  0.99737997  0.37351984  1.0
  Nb  Nb10  1  0.00482802  0.15452200  0.12884147  1.0
  Nb  Nb11  1  0.99587889  0.84841822  0.62568506  1.0
  Nb  Nb12  1  0.65058230  0.49365637  0.87416067  1.0
  Nb  Nb13  1  0.50350513  0.34884664  0.62366126  1.0
  Nb  Nb14  1  0.49364225  0.65072651  0.12639337  1.0
  Nb  Nb15  1  0.15496902  0.00400708  0.87149304  1.0
  Nb  Nb16  1  0.66854869  0.67317142  0.49997096  1.0
  Nb  Nb17  1  0.83038249  0.16918543  0.74885893  1.0
  Nb  Nb18  1  0.17054587  0.83120743  0.25151992  1.0
  Nb  Nb19  1  0.32912854  0.32916371  0.00005483  1.0
  Si  Si20  1  0.04616692  0.70765776  0.43690968  1.0
  Si  Si21  1  0.95595920  0.29464181  0.93632823  1.0
  Si  Si22  1  0.70073290  0.04561665  0.56269399  1.0
  Si  Si23  1  0.20303760  0.45375400  0.18883873  1.0
  Si  Si24  1  0.79674724  0.54542908  0.68704988  1.0
  Si  Si25  1  0.45414153  0.20308126  0.81166552  1.0
  Si  Si26  1  0.54493126  0.79813460  0.31327438  1.0
  Si  Si27  1  0.29508660  0.95575428  0.06377589  1.0
  Si  Si28  1  0.86703321  0.78998954  0.81707658  1.0
  Si  Si29  1  0.13695943  0.20695889  0.32087153  1.0
  Si  Si30  1  0.79031890  0.86687282  0.18318825  1.0
  Si  Si31  1  0.29512983  0.63940980  0.57176963  1.0
  Si  Si32  1  0.70424128  0.36412470  0.07273754  1.0
  Si  Si33  1  0.63190669  0.29268408  0.42716857  1.0
  Si  Si34  1  0.36397913  0.70374611  0.92756654  1.0
  Si  Si35  1  0.21191434  0.13217922  0.67964182  1.0

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