TbDy3(Nb3Si4)2

高熵材料 HEA

MP-ID: mp-3295154 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

TbDy3(Nb3Si4)2

MP-ID

mp-3295154

Elements

Sites

Density

7.2947

g/cm³

Volume

650.38

Å³

Cell a

7.0598

Cell b

7.0601

Cell c

13.0487

α Angle

90.00

β Angle

90.00

γ Angle

90.01

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
17.77	4.9926	3.7	(1,-1,0)
17.77	4.9916	3.7	(1,1,0)
19.03	4.6630	14.9	(1,-1,1)
19.04	4.6621	15.3	(1,1,1)
22.42	3.9649	3.0	(1,-1,2)
22.43	3.9644	3.2	(1,1,2)
24.03	3.7032	8.3	(0,1,3)
24.03	3.7032	8.6	(1,0,3)
25.23	3.5300	4.9	(0,2,0)
25.23	3.5299	4.7	(2,0,0)
26.15	3.4075	20.0	(0,2,1)
26.15	3.4074	20.3	(2,0,1)
27.19	3.2796	21.8	(1,-1,3)
27.19	3.2793	22.2	(1,1,3)
27.34	3.2622	9.4	(0,0,4)
28.75	3.1047	35.9	(0,2,2)
28.76	3.1046	35.6	(2,0,2)
29.10	3.0690	20.7	(1,-2,1)
29.10	3.0690	20.7	(2,-1,1)
29.10	3.0685	20.2	(1,2,1)
29.10	3.0685	20.4	(2,1,1)
30.18	2.9613	26.6	(0,1,4)
30.18	2.9613	26.4	(1,0,4)
31.48	2.8422	15.9	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.87235

eV/atom

Energy/atom

-20.08160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0816

eV/atom

Volume/atom

18.07

Å³

c/a Ratio

1.8483

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.6778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2760

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295154

Reference Citation

The crystal structure and related material properties of TbDy3(Nb3Si4)2 were obtained from the Materials Project database (MP-ID: mp-3295154, 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_TbDy3(Nb3Si4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05979715
_cell_length_b   7.06005810
_cell_length_c   13.04872958
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.01173715
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy3(Nb3Si4)2
_chemical_formula_sum   'Tb2 Dy6 Nb12 Si16'
_cell_volume   650.38230961
_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
  Tb  Tb0  1  0.99887678  0.34068777  0.21748814  1.0
  Tb  Tb1  1  0.00112322  0.65931223  0.71748814  1.0
  Dy  Dy2  1  0.15906284  0.49937550  0.46747824  1.0
  Dy  Dy3  1  0.50067362  0.84091530  0.03249156  1.0
  Dy  Dy4  1  0.84093716  0.50062450  0.96747824  1.0
  Dy  Dy5  1  0.49932638  0.15908470  0.53249156  1.0
  Dy  Dy6  1  0.34104149  0.99939569  0.78255545  1.0
  Dy  Dy7  1  0.65895851  0.00060431  0.28255545  1.0
  Nb  Nb8  1  0.17198674  0.17180720  0.99997358  1.0
  Nb  Nb9  1  0.82801326  0.82819280  0.49997358  1.0
  Nb  Nb10  1  0.32808509  0.67196370  0.25000312  1.0
  Nb  Nb11  1  0.67191491  0.32803630  0.75000312  1.0
  Nb  Nb12  1  0.15254701  0.99186595  0.37650874  1.0
  Nb  Nb13  1  0.84745299  0.00813405  0.87650874  1.0
  Nb  Nb14  1  0.50825218  0.65253544  0.62643647  1.0
  Nb  Nb15  1  0.34768666  0.49154731  0.87359466  1.0
  Nb  Nb16  1  0.49174782  0.34746456  0.12643647  1.0
  Nb  Nb17  1  0.65231334  0.50845269  0.37359466  1.0
  Nb  Nb18  1  0.99175497  0.15255195  0.62351474  1.0
  Nb  Nb19  1  0.00824503  0.84744805  0.12351474  1.0
  Si  Si20  1  0.29414405  0.04638200  0.18711439  1.0
  Si  Si21  1  0.70585595  0.95361800  0.68711439  1.0
  Si  Si22  1  0.45331434  0.79392557  0.43712462  1.0
  Si  Si23  1  0.20636844  0.54685087  0.06271307  1.0
  Si  Si24  1  0.54668566  0.20607443  0.93712462  1.0
  Si  Si25  1  0.79363156  0.45314913  0.56271307  1.0
  Si  Si26  1  0.04678746  0.29342203  0.81298904  1.0
  Si  Si27  1  0.95321254  0.70657797  0.31298904  1.0
  Si  Si28  1  0.36654132  0.29465702  0.31764142  1.0
  Si  Si29  1  0.63345868  0.70534298  0.81764142  1.0
  Si  Si30  1  0.20557261  0.86657123  0.56727765  1.0
  Si  Si31  1  0.13393978  0.79488184  0.93262326  1.0
  Si  Si32  1  0.79442739  0.13342877  0.06727765  1.0
  Si  Si33  1  0.86606022  0.20511816  0.43262326  1.0
  Si  Si34  1  0.29510474  0.36587229  0.68246885  1.0
  Si  Si35  1  0.70489526  0.63412771  0.18246885  1.0

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