Dy8Ta11Si16Ru

高熵材料 HEA

MP-ID: mp-3293768 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy8Ta11Si16Ru

MP-ID

mp-3293768

Elements

Sites

Density

10.0947

g/cm³

Volume

631.81

Å³

Cell a

6.9937

Cell b

6.9937

Cell c

12.9176

α Angle

89.88

β Angle

90.12

γ Angle

89.69

Space Group

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
6.84	12.9175	1.6	(0,0,1)
12.66	6.9936	1.9	(1,0,0)
14.39	6.1555	2.7	(1,0,-1)
14.41	6.1447	7.7	(1,0,1)
17.89	4.9584	7.3	(1,1,0)
17.99	4.9321	2.7	(1,-1,0)
18.68	4.7498	1.2	(1,0,-2)
22.61	3.9331	11.2	(1,1,2)
22.65	3.9255	4.3	(1,-1,-2)
22.72	3.9143	4.6	(1,-1,2)
24.25	3.6701	1.1	(1,0,-3)
24.30	3.6632	1.1	(1,0,3)
25.47	3.4968	8.4	(2,0,0)
26.39	3.3771	11.0	(0,2,1)
26.39	3.3771	11.0	(2,0,-1)
26.42	3.3735	18.5	(2,0,1)
27.43	3.2511	47.2	(1,1,3)
27.46	3.2484	23.5	(1,-1,-3)
27.54	3.2389	29.1	(1,-1,3)
28.48	3.1343	3.9	(2,1,0)
28.60	3.1210	3.6	(2,-1,0)
29.01	3.0778	62.9	(2,0,-2)
29.06	3.0723	47.2	(2,0,2)
29.32	3.0466	21.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.79395

eV/atom

Energy/atom

-27.35421

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3542

eV/atom

Volume/atom

17.55

Å³

c/a Ratio

1.8470

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0143

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6149

J/mol·K

Ω Parameter

0.7371

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2897

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.707

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfklk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293768

Reference Citation

The crystal structure and related material properties of Dy8Ta11Si16Ru were obtained from the Materials Project database (MP-ID: mp-3293768, 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_Dy8Ta11Si16Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99368834
_cell_length_b   6.99368863
_cell_length_c   12.91755638
_cell_angle_alpha   89.87996756
_cell_angle_beta   90.12003321
_cell_angle_gamma   89.69487725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy8Ta11Si16Ru
_chemical_formula_sum   'Dy8 Ta11 Si16 Ru1'
_cell_volume   631.80761978
_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
  Dy  Dy0  1  0.99778846  0.66054644  0.03190392  1.0
  Dy  Dy1  1  0.00134160  0.34060503  0.53110703  1.0
  Dy  Dy2  1  0.66054644  0.99778846  0.96809608  1.0
  Dy  Dy3  1  0.15964886  0.50312036  0.78049139  1.0
  Dy  Dy4  1  0.83932614  0.49855858  0.28332831  1.0
  Dy  Dy5  1  0.50312036  0.15964886  0.21950861  1.0
  Dy  Dy6  1  0.49855858  0.83932614  0.71667169  1.0
  Dy  Dy7  1  0.34060503  0.00134160  0.46889297  1.0
  Ta  Ta8  1  0.34161472  0.50599259  0.37602979  1.0
  Ta  Ta9  1  0.85139512  0.99630201  0.37425927  1.0
  Ta  Ta10  1  0.00773064  0.15285025  0.12613490  1.0
  Ta  Ta11  1  0.99630201  0.85139512  0.62574073  1.0
  Ta  Ta12  1  0.50599259  0.34161472  0.62397021  1.0
  Ta  Ta13  1  0.15285025  0.00773064  0.87386510  1.0
  Ta  Ta14  1  0.82625095  0.17102535  0.74761065  1.0
  Ta  Ta15  1  0.17102535  0.82625095  0.25238935  1.0
  Ta  Ta16  1  0.32879338  0.32879338  0.00000000  1.0
  Ta  Ta17  1  0.49386381  0.65269446  0.12537931  1.0
  Ta  Ta18  1  0.65269446  0.49386381  0.87462069  1.0
  Si  Si19  1  0.04193915  0.70776095  0.43944189  1.0
  Si  Si20  1  0.95411768  0.29491660  0.93575592  1.0
  Si  Si21  1  0.70776095  0.04193915  0.56055811  1.0
  Si  Si22  1  0.20476040  0.45529526  0.18668280  1.0
  Si  Si23  1  0.79206868  0.55036480  0.68160380  1.0
  Si  Si24  1  0.45529526  0.20476040  0.81331720  1.0
  Si  Si25  1  0.55036480  0.79206868  0.31839620  1.0
  Si  Si26  1  0.29491660  0.95411768  0.06424408  1.0
  Si  Si27  1  0.79621578  0.86462550  0.18370280  1.0
  Si  Si28  1  0.29888299  0.63181690  0.56634661  1.0
  Si  Si29  1  0.70456651  0.36598493  0.06746011  1.0
  Si  Si30  1  0.63181690  0.29888299  0.43365339  1.0
  Si  Si31  1  0.36598493  0.70456651  0.93253989  1.0
  Si  Si32  1  0.13410851  0.20507665  0.31769187  1.0
  Si  Si33  1  0.20507665  0.13410851  0.68230813  1.0
  Si  Si34  1  0.86462550  0.79621578  0.81629720  1.0
  Ru  Ru35  1  0.66804896  0.66804896  0.50000000  1.0

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