DyTaNb5Sn6

高熵材料 HEA

MP-ID: mp-3250634 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

DyTaNb5Sn6

MP-ID

mp-3250634

Elements

Sites

Density

9.0557

g/cm³

Volume

278.76

Å³

Cell a

5.7825

Cell b

5.7860

Cell c

9.6227

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.19	9.6227	9.7	(0,0,0,1)
17.70	5.0098	3.6	(1,-1,0,0)
17.70	5.0098	3.6	(0,1,-1,0)
18.44	4.8114	6.5	(0,0,0,2)
19.98	4.4437	3.5	(1,-1,0,1)
19.98	4.4437	3.5	(0,1,-1,1)
19.99	4.4416	3.4	(1,0,-1,1)
25.67	3.4702	1.1	(1,-1,0,2)
25.68	3.4692	2.5	(1,0,-1,2)
27.81	3.2076	14.1	(0,0,0,3)
30.91	2.8930	41.0	(1,-2,1,0)
30.93	2.8913	51.1	(2,-1,-1,0)
32.31	2.7705	1.1	(1,-2,1,1)
32.33	2.7690	1.1	(2,-1,-1,1)
32.33	2.7690	1.1	(1,1,-2,1)
33.16	2.7013	38.6	(1,-1,0,3)
33.17	2.7009	18.8	(1,0,-1,3)
35.85	2.5049	30.6	(2,-2,0,0)
35.85	2.5049	30.6	(0,2,-2,0)
35.87	2.5034	30.1	(2,0,-2,0)
36.23	2.4793	33.5	(1,-2,1,2)
36.25	2.4782	54.0	(2,-1,-1,2)
36.25	2.4782	54.0	(1,1,-2,2)
37.09	2.4241	1.6	(2,-2,0,1)

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Energy Properties

Formation Energy/atom

-0.33568

eV/atom

Energy/atom

-27.46808

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4681

eV/atom

Volume/atom

21.44

Å³

c/a Ratio

1.6641

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sn · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

1.0998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2345

smaller = more stable mixing

VEC

4.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

14.152

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250634

Reference Citation

The crystal structure and related material properties of DyTaNb5Sn6 were obtained from the Materials Project database (MP-ID: mp-3250634, 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_DyTaNb5Sn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78252730
_cell_length_b   5.78598780
_cell_length_c   9.62272928
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01980575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyTaNb5Sn6
_chemical_formula_sum   'Dy1 Ta1 Nb5 Sn6'
_cell_volume   278.76445447
_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  0.00000000  0.00000000  0.00046325  1.0
  Ta  Ta1  1  0.00000000  0.50000000  0.24916422  1.0
  Nb  Nb2  1  0.50000000  0.50000000  0.75048757  1.0
  Nb  Nb3  1  0.50000000  0.00000000  0.75048757  1.0
  Nb  Nb4  1  0.00000000  0.50000000  0.75060209  1.0
  Nb  Nb5  1  0.50000000  0.50000000  0.24909210  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.24909210  1.0
  Sn  Sn7  1  0.66711538  0.33355719  0.99999503  1.0
  Sn  Sn8  1  0.33288462  0.66644281  0.99999503  1.0
  Sn  Sn9  1  0.66786804  0.33393302  0.49973519  1.0
  Sn  Sn10  1  0.33213196  0.66606698  0.49973519  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67486223  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32628944  1.0

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