Tb7Dy3Si16Sn

高熵材料 HEA

MP-ID: mp-3295495 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb7Dy3Si16Sn

MP-ID

mp-3295495

Elements

Sites

Density

6.5883

g/cm³

Volume

546.45

Å³

Cell a

11.1283

Cell b

11.0689

Cell c

11.1296

α Angle

144.45

β Angle

136.23

γ Angle

57.71

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
9.10	9.7202	2.2	(1,1,-1)
11.60	7.6308	1.1	(0,1,-1)
11.60	7.6297	1.3	(1,0,0)
13.88	6.3783	2.2	(0,1,0)
17.36	5.1073	1.8	(1,2,-2)
17.37	5.1063	1.7	(2,1,-1)
21.42	4.1480	80.9	(1,-1,1)
26.30	3.3881	82.4	(1,-1,-1)
26.31	3.3874	82.5	(3,2,-3)
26.55	3.3575	100.0	(2,3,-2)
31.81	2.8129	1.5	(0,3,-1)
31.82	2.8127	1.6	(1,2,0)
34.04	2.6337	2.0	(3,4,-4)
34.05	2.6334	2.1	(4,3,-3)
34.17	2.6241	95.6	(2,-2,0)
34.17	2.6239	95.8	(0,0,2)
34.17	2.6239	95.3	(2,3,-4)
34.18	2.6235	95.4	(4,1,-2)
34.36	2.6100	81.7	(1,4,-3)
34.37	2.6095	81.4	(3,2,-1)
38.24	2.3537	1.3	(4,2,-4)
43.64	2.0740	61.8	(2,-2,2)
46.28	1.9618	49.2	(4,1,-4)
46.72	1.9444	44.2	(1,4,-1)

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Energy Properties

Formation Energy/atom

-0.70866

eV/atom

Energy/atom

-18.47373

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4737

eV/atom

Volume/atom

20.24

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.593

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0263

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5323

J/mol·K

Ω Parameter

20.1274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3723

smaller = more stable mixing

VEC

5.963

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7403

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295495

Reference Citation

The crystal structure and related material properties of Tb7Dy3Si16Sn were obtained from the Materials Project database (MP-ID: mp-3295495, 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_Tb7Dy3Si16Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12831446
_cell_length_b   11.06888121
_cell_length_c   11.12955035
_cell_angle_alpha   144.45243117
_cell_angle_beta   136.23310363
_cell_angle_gamma   57.70914001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7Dy3Si16Sn
_chemical_formula_sum   'Tb7 Dy3 Si16 Sn1'
_cell_volume   546.44638223
_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
  Tb  Tb0  1  0.75590503  0.76128951  0.51851120  1.0
  Tb  Tb1  1  0.44165790  0.97231985  0.01713446  1.0
  Tb  Tb2  1  0.84827173  0.36713574  0.01717844  1.0
  Tb  Tb3  1  0.95514060  0.97235564  0.53042116  1.0
  Tb  Tb4  1  0.15004347  0.16298324  0.51465204  1.0
  Tb  Tb5  1  0.34977962  0.36705620  0.51907729  1.0
  Tb  Tb6  1  0.24258566  0.76088400  0.00532401  1.0
  Dy  Dy7  1  0.54439131  0.55821410  0.49679238  1.0
  Dy  Dy8  1  0.06152159  0.55850084  0.01397124  1.0
  Dy  Dy9  1  0.64842246  0.16309996  0.01291052  1.0
  Si  Si10  1  0.19902640  0.58758249  0.38925630  1.0
  Si  Si11  1  0.99920401  0.08573128  0.08610067  1.0
  Si  Si12  1  0.69893925  0.28455693  0.58523944  1.0
  Si  Si13  1  0.79993338  0.18409242  0.38289238  1.0
  Si  Si14  1  0.89549055  0.50051228  0.60393118  1.0
  Si  Si15  1  0.41489967  0.86337951  0.45005625  1.0
  Si  Si16  1  0.10276921  0.70977441  0.60649315  1.0
  Si  Si17  1  0.30089614  0.89457603  0.59383402  1.0
  Si  Si18  1  0.58318869  0.03809045  0.45524253  1.0
  Si  Si19  1  0.99886584  0.43175024  0.43239358  1.0
  Si  Si20  1  0.88403613  0.83556350  0.95089611  1.0
  Si  Si21  1  0.40088064  0.49961973  0.09892262  1.0
  Si  Si22  1  0.11413855  0.07181940  0.95807020  1.0
  Si  Si23  1  0.29045507  0.23754596  0.94769597  1.0
  Si  Si24  1  0.49996449  0.39568821  0.89698712  1.0
  Si  Si25  1  0.59640452  0.70478703  0.10763663  1.0
  Sn  Sn26  1  0.72318808  0.69258602  0.96987412  1.0

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