DyHf7(Ta3Si4)4

高熵材料 HEA

MP-ID: mp-3293318 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

DyHf7(Ta3Si4)4

MP-ID

mp-3293318

Elements

Sites

Density

11.3434

g/cm³

Volume

590.34

Å³

Cell a

6.8403

Cell b

6.8406

Cell c

12.6163

α Angle

90.01

β Angle

89.91

γ Angle

89.94

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
7.01	12.6163	1.3	(0,0,1)
14.72	6.0171	5.2	(1,0,1)
14.73	6.0141	3.0	(0,1,-1)
14.73	6.0129	5.0	(0,1,1)
14.74	6.0096	4.3	(1,0,-1)
18.33	4.8393	5.9	(1,1,0)
18.35	4.8345	6.0	(1,-1,0)
19.66	4.5163	1.0	(1,-1,1)
23.16	3.8413	11.9	(1,1,2)
23.17	3.8395	10.4	(1,-1,2)
23.18	3.8380	10.9	(1,1,-2)
23.19	3.8350	12.2	(1,-1,-2)
26.05	3.4203	7.1	(0,2,0)
26.05	3.4202	7.7	(2,0,0)
27.00	3.3023	18.0	(2,0,1)
27.01	3.3013	18.1	(0,2,-1)
27.01	3.3009	18.1	(0,2,1)
27.02	3.2998	18.0	(2,0,-1)
28.10	3.1757	51.2	(1,1,3)
28.11	3.1749	54.7	(1,-1,3)
28.12	3.1729	53.0	(1,1,-3)
28.14	3.1710	50.9	(1,-1,-3)
28.30	3.1541	2.3	(0,0,4)
29.18	3.0604	5.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.79694

eV/atom

Energy/atom

-30.56149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5615

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

1.8444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.4497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2527

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293318

Reference Citation

The crystal structure and related material properties of DyHf7(Ta3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293318, 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_DyHf7(Ta3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84032919
_cell_length_b   6.84055169
_cell_length_c   12.61628592
_cell_angle_alpha   90.01368186
_cell_angle_beta   89.91457951
_cell_angle_gamma   89.94331176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHf7(Ta3Si4)4
_chemical_formula_sum   'Dy1 Hf7 Ta12 Si16'
_cell_volume   590.33556281
_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  0.33777733  0.00302135  0.46929662  1.0
  Hf  Hf1  1  0.00049701  0.66134584  0.03020625  1.0
  Hf  Hf2  1  0.99601999  0.34288138  0.53144191  1.0
  Hf  Hf3  1  0.66103769  0.00055968  0.96985204  1.0
  Hf  Hf4  1  0.16104425  0.49923979  0.78140103  1.0
  Hf  Hf5  1  0.83795318  0.50175981  0.27885260  1.0
  Hf  Hf6  1  0.49834287  0.16073999  0.21841489  1.0
  Hf  Hf7  1  0.50143861  0.83773683  0.72003602  1.0
  Ta  Ta8  1  0.34792101  0.50288414  0.37479732  1.0
  Ta  Ta9  1  0.84681613  0.99553674  0.37234193  1.0
  Ta  Ta10  1  0.00217638  0.15265391  0.12497165  1.0
  Ta  Ta11  1  0.99761426  0.84448047  0.62873073  1.0
  Ta  Ta12  1  0.50667090  0.34760166  0.62619619  1.0
  Ta  Ta13  1  0.15205445  0.00332104  0.87468217  1.0
  Ta  Ta14  1  0.67282228  0.66796805  0.50016625  1.0
  Ta  Ta15  1  0.83029721  0.17010671  0.75131955  1.0
  Ta  Ta16  1  0.16881288  0.82908378  0.24817428  1.0
  Ta  Ta17  1  0.32968910  0.32954240  0.99987891  1.0
  Ta  Ta18  1  0.49676815  0.65214777  0.12256208  1.0
  Ta  Ta19  1  0.65233140  0.49676842  0.87694556  1.0
  Si  Si20  1  0.04336382  0.69882061  0.43581619  1.0
  Si  Si21  1  0.95569998  0.30061415  0.93635775  1.0
  Si  Si22  1  0.70565387  0.04378607  0.56465593  1.0
  Si  Si23  1  0.19934736  0.45659330  0.18521487  1.0
  Si  Si24  1  0.80002197  0.54461718  0.68750876  1.0
  Si  Si25  1  0.45635707  0.19928316  0.81443613  1.0
  Si  Si26  1  0.54537289  0.79772028  0.31196020  1.0
  Si  Si27  1  0.29983075  0.95568610  0.06359550  1.0
  Si  Si28  1  0.79144185  0.86417533  0.17637224  1.0
  Si  Si29  1  0.29249235  0.63152267  0.57346039  1.0
  Si  Si30  1  0.70752987  0.36380331  0.07273244  1.0
  Si  Si31  1  0.63919964  0.29478341  0.42770859  1.0
  Si  Si32  1  0.36388470  0.70838616  0.92703812  1.0
  Si  Si33  1  0.13121317  0.21174659  0.31978462  1.0
  Si  Si34  1  0.20652079  0.13737138  0.67964161  1.0
  Si  Si35  1  0.86398583  0.79170854  0.82344567  1.0

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