DyZr3(Ta3Si4)2

High-Entropy Materials HEA

MP-ID: mp-3295630 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

DyZr3(Ta3Si4)2

MP-ID

mp-3295630

Elements

Sites

Density

9.5959

g/cm³

Volume

604.47

Å³

Cell a

6.8891

Cell b

6.8917

Cell c

12.7316

α Angle

90.00

β Angle

90.00

γ Angle

89.89

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
12.85	6.8891	2.1	(1,0,0)
13.91	6.3658	1.7	(0,0,2)
14.62	6.0608	16.7	(0,1,1)
14.62	6.0589	21.9	(1,0,1)
18.19	4.8771	18.0	(1,1,0)
18.23	4.8674	18.0	(1,-1,0)
18.98	4.6762	11.0	(0,1,2)
18.98	4.6754	1.8	(1,0,2)
19.49	4.5544	1.7	(1,1,1)
19.52	4.5465	8.1	(1,-1,1)
22.97	3.8715	20.1	(1,1,2)
23.00	3.8666	9.1	(1,-1,2)
24.64	3.6133	1.8	(1,0,3)
25.87	3.4445	3.5	(2,0,0)
26.80	3.3262	13.8	(0,2,1)
26.81	3.3250	7.6	(2,0,1)
27.87	3.2015	67.4	(1,1,3)
27.89	3.1988	47.5	(1,-1,3)
28.95	3.0843	2.4	(1,2,0)
28.96	3.0836	1.8	(2,1,0)
29.00	3.0794	4.8	(1,-2,0)
29.00	3.0787	5.0	(2,-1,0)
29.48	3.0304	47.9	(0,2,2)
29.48	3.0295	52.1	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.84946

eV/atom

Energy/atom

-26.51459

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5146

eV/atom

Volume/atom

16.79

Å³

c/a Ratio

1.8481

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.4627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2497

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295630

Reference Citation

The crystal structure and related material properties of DyZr3(Ta3Si4)2 were obtained from the Materials Project database (MP-ID: mp-3295630, 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_DyZr3(Ta3Si4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88906779
_cell_length_b   6.89173717
_cell_length_c   12.73163620
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.88650949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyZr3(Ta3Si4)2
_chemical_formula_sum   'Dy2 Zr6 Ta12 Si16'
_cell_volume   604.46691190
_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
  Dy  Dy0  1  0.99741144  0.66158116  0.03073730  1.0
  Dy  Dy1  1  0.00258856  0.33841884  0.53073730  1.0
  Zr  Zr2  1  0.65713509  0.00368950  0.96798140  1.0
  Zr  Zr3  1  0.16077324  0.49755779  0.78180659  1.0
  Zr  Zr4  1  0.83922676  0.50244221  0.28180659  1.0
  Zr  Zr5  1  0.49795882  0.16092529  0.21938718  1.0
  Zr  Zr6  1  0.50204118  0.83907471  0.71938718  1.0
  Zr  Zr7  1  0.34286491  0.99631050  0.46798140  1.0
  Ta  Ta8  1  0.34766590  0.50726530  0.37551870  1.0
  Ta  Ta9  1  0.84440093  0.99746782  0.37247361  1.0
  Ta  Ta10  1  0.00534043  0.15286318  0.12708943  1.0
  Ta  Ta11  1  0.99465957  0.84713682  0.62708943  1.0
  Ta  Ta12  1  0.65233410  0.49273470  0.87551870  1.0
  Ta  Ta13  1  0.50383887  0.34806214  0.62429685  1.0
  Ta  Ta14  1  0.49616113  0.65193786  0.12429685  1.0
  Ta  Ta15  1  0.15559907  0.00253218  0.87247361  1.0
  Ta  Ta16  1  0.66827115  0.67264088  0.50005201  1.0
  Ta  Ta17  1  0.82930734  0.16869687  0.75044208  1.0
  Ta  Ta18  1  0.17069266  0.83130313  0.25044208  1.0
  Ta  Ta19  1  0.33172885  0.32735912  0.00005201  1.0
  Si  Si20  1  0.04447252  0.70676677  0.43630748  1.0
  Si  Si21  1  0.95552748  0.29323323  0.93630748  1.0
  Si  Si22  1  0.70047791  0.04438477  0.56350220  1.0
  Si  Si23  1  0.20284665  0.45499076  0.18750537  1.0
  Si  Si24  1  0.79715335  0.54500924  0.68750537  1.0
  Si  Si25  1  0.45551073  0.20136859  0.81291974  1.0
  Si  Si26  1  0.54448927  0.79863141  0.31291974  1.0
  Si  Si27  1  0.29952209  0.95561523  0.06350220  1.0
  Si  Si28  1  0.86362081  0.79290504  0.82073086  1.0
  Si  Si29  1  0.13637919  0.20709496  0.32073086  1.0
  Si  Si30  1  0.78896850  0.86819027  0.17989202  1.0
  Si  Si31  1  0.29421662  0.63836991  0.57198959  1.0
  Si  Si32  1  0.70578338  0.36163009  0.07198959  1.0
  Si  Si33  1  0.63181190  0.29303640  0.42736760  1.0
  Si  Si34  1  0.36818810  0.70696360  0.92736760  1.0
  Si  Si35  1  0.21103150  0.13180973  0.67989202  1.0

Get direct link