Dy2Ta2NbSi4

High-Entropy Materials HEA

MP-ID: mp-3294293 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Dy2Ta2NbSi4

MP-ID

mp-3294293

Elements

Sites

Density

9.2396

g/cm³

Volume

641.35

Å³

Cell a

7.0236

Cell b

7.0251

Cell c

12.9980

α Angle

89.98

β Angle

89.98

γ Angle

90.01

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
6.80	12.9980	16.2	(0,0,1)
12.60	7.0251	1.7	(0,1,0)
12.60	7.0236	1.6	(1,0,0)
13.63	6.4990	7.4	(0,0,2)
14.33	6.1813	20.0	(0,1,1)
14.33	6.1801	13.3	(1,0,1)
14.33	6.1792	5.6	(0,1,-1)
14.34	6.1783	10.0	(1,0,-1)
17.86	4.9673	3.5	(1,-1,0)
17.86	4.9666	1.0	(1,1,0)
18.60	4.7716	6.2	(0,1,2)
18.60	4.7710	6.3	(1,0,2)
18.60	4.7697	2.4	(0,1,-2)
18.60	4.7694	2.3	(1,0,-2)
19.13	4.6403	4.3	(1,1,1)
19.13	4.6401	6.2	(1,-1,-1)
19.13	4.6400	10.0	(1,-1,1)
19.13	4.6387	11.1	(1,1,-1)
20.50	4.3327	1.4	(0,0,3)
22.53	3.9472	27.0	(1,1,2)
22.53	3.9467	15.1	(1,-1,-2)
22.53	3.9465	15.0	(1,-1,2)
22.54	3.9452	7.2	(1,1,-2)
24.13	3.6881	1.7	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.83373

eV/atom

Energy/atom

-25.38666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3867

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

1.8506

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

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

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.7715

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2713

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294293

Reference Citation

The crystal structure and related material properties of Dy2Ta2NbSi4 were obtained from the Materials Project database (MP-ID: mp-3294293, 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_Dy2Ta2NbSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02361777
_cell_length_b   7.02513588
_cell_length_c   12.99804320
_cell_angle_alpha   89.97653329
_cell_angle_beta   89.98056607
_cell_angle_gamma   90.00792679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Ta2NbSi4
_chemical_formula_sum   'Dy8 Ta8 Nb4 Si16'
_cell_volume   641.34765015
_cell_formula_units_Z   4
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
  Dy  Dy0  1  0.99848866  0.34034789  0.21760945  1.0
  Dy  Dy1  1  0.00151706  0.65963041  0.71778051  1.0
  Dy  Dy2  1  0.15952015  0.49846580  0.46786991  1.0
  Dy  Dy3  1  0.50073258  0.84055638  0.03221278  1.0
  Dy  Dy4  1  0.84019867  0.50163735  0.96773945  1.0
  Dy  Dy5  1  0.49915304  0.15970994  0.53232650  1.0
  Dy  Dy6  1  0.34039804  0.99914250  0.78208656  1.0
  Dy  Dy7  1  0.65960916  0.00087815  0.28224735  1.0
  Ta  Ta8  1  0.17149108  0.17186444  0.99938402  1.0
  Ta  Ta9  1  0.82853411  0.82816603  0.50025659  1.0
  Ta  Ta10  1  0.32773560  0.67176471  0.25031874  1.0
  Ta  Ta11  1  0.67157875  0.32889897  0.75029442  1.0
  Ta  Ta12  1  0.15284415  0.99080538  0.37640399  1.0
  Ta  Ta13  1  0.84706629  0.00899573  0.87595348  1.0
  Ta  Ta14  1  0.50881470  0.65357781  0.62664674  1.0
  Ta  Ta15  1  0.34699898  0.49185146  0.87354915  1.0
  Nb  Nb16  1  0.49151917  0.34690332  0.12618316  1.0
  Nb  Nb17  1  0.65258456  0.50781320  0.37403341  1.0
  Nb  Nb18  1  0.99254035  0.15326523  0.62379191  1.0
  Nb  Nb19  1  0.00764453  0.84682432  0.12336130  1.0
  Si  Si20  1  0.29369446  0.04520742  0.18699923  1.0
  Si  Si21  1  0.70576768  0.95438773  0.68690991  1.0
  Si  Si22  1  0.45405332  0.79418579  0.43706303  1.0
  Si  Si23  1  0.20565186  0.54531488  0.06293760  1.0
  Si  Si24  1  0.54584690  0.20555996  0.93640204  1.0
  Si  Si25  1  0.79457565  0.45482387  0.56365035  1.0
  Si  Si26  1  0.04592026  0.29510585  0.81353420  1.0
  Si  Si27  1  0.95446610  0.70540067  0.31343826  1.0
  Si  Si28  1  0.36508559  0.29489892  0.31752219  1.0
  Si  Si29  1  0.63406706  0.70452337  0.81771901  1.0
  Si  Si30  1  0.20491889  0.86557423  0.56722482  1.0
  Si  Si31  1  0.13395839  0.79577377  0.93189394  1.0
  Si  Si32  1  0.79615541  0.13422894  0.06669774  1.0
  Si  Si33  1  0.86627506  0.20308721  0.43237078  1.0
  Si  Si34  1  0.29708292  0.36671340  0.68269377  1.0
  Si  Si35  1  0.70350781  0.63411497  0.18289368  1.0

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