TbDy3(Sc3Ga4)2

高熵材料 HEA

MP-ID: mp-3293614 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TbDy3(Sc3Ga4)2

MP-ID

mp-3293614

Elements

Sites

Density

6.2138

g/cm³

Volume

787.78

Å³

Cell a

7.2468

Cell b

7.5447

Cell c

14.4085

α Angle

90.03

β Angle

90.02

γ Angle

90.01

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
12.29	7.2043	15.2	(0,0,2)
13.24	6.6850	49.8	(0,1,-1)
13.25	6.6826	50.6	(0,1,1)
16.96	5.2268	9.5	(1,-1,0)
16.97	5.2259	9.6	(1,1,0)
20.99	4.2314	2.7	(1,1,-2)
21.00	4.2307	2.7	(1,-1,2)
21.00	4.2306	2.4	(1,-1,-2)
21.01	4.2290	2.4	(1,1,2)
21.93	4.0524	64.2	(0,1,-3)
21.94	4.0508	63.7	(0,1,3)
23.58	3.7723	6.5	(0,2,0)
24.57	3.6234	40.6	(2,0,0)
24.72	3.6021	3.4	(0,0,4)
25.18	3.5373	9.2	(1,1,-3)
25.18	3.5366	9.8	(1,-1,3)
25.18	3.5365	9.6	(1,-1,-3)
25.19	3.5352	9.3	(1,1,3)
27.30	3.2665	1.8	(2,-1,0)
27.31	3.2660	1.8	(2,1,0)
27.36	3.2598	7.0	(1,-2,1)
27.36	3.2596	7.1	(1,2,-1)
27.36	3.2594	6.9	(1,-2,-1)
27.37	3.2588	6.8	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.71280

eV/atom

Energy/atom

-16.66307

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-16.6631

eV/atom

Volume/atom

21.88

Å³

c/a Ratio

1.9883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0528

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

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

0.7428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2659

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.729

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293614

Reference Citation

The crystal structure and related material properties of TbDy3(Sc3Ga4)2 were obtained from the Materials Project database (MP-ID: mp-3293614, 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(Sc3Ga4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24675515
_cell_length_b   7.54468089
_cell_length_c   14.40851272
_cell_angle_alpha   90.02540552
_cell_angle_beta   90.02257398
_cell_angle_gamma   90.00959231
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDy3(Sc3Ga4)2
_chemical_formula_sum   'Tb2 Dy6 Sc12 Ga16'
_cell_volume   787.77743161
_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  0.01213257  0.17970177  0.09539653  1.0
  Tb  Tb1  1  0.98786743  0.82029823  0.90460347  1.0
  Dy  Dy2  1  0.48793675  0.67986401  0.90458232  1.0
  Dy  Dy3  1  0.98787768  0.81992517  0.59509075  1.0
  Dy  Dy4  1  0.51206325  0.32013599  0.09541768  1.0
  Dy  Dy5  1  0.01212232  0.18007483  0.40490925  1.0
  Dy  Dy6  1  0.51219911  0.31989405  0.40504090  1.0
  Dy  Dy7  1  0.48780089  0.68010595  0.59495910  1.0
  Sc  Sc8  1  0.16200852  0.50240053  0.74968487  1.0
  Sc  Sc9  1  0.83799148  0.49759947  0.25031513  1.0
  Sc  Sc10  1  0.33820862  0.00221087  0.25031820  1.0
  Sc  Sc11  1  0.66179138  0.99778913  0.74968180  1.0
  Sc  Sc12  1  0.32976370  0.17267657  0.62443518  1.0
  Sc  Sc13  1  0.67023630  0.82732343  0.37556482  1.0
  Sc  Sc14  1  0.17029611  0.67266882  0.37558846  1.0
  Sc  Sc15  1  0.66976047  0.82706846  0.12485252  1.0
  Sc  Sc16  1  0.82970389  0.32733118  0.62441154  1.0
  Sc  Sc17  1  0.33023953  0.17293154  0.87514748  1.0
  Sc  Sc18  1  0.82947706  0.32741507  0.87510264  1.0
  Sc  Sc19  1  0.17052294  0.67258493  0.12489736  1.0
  Ga  Ga20  1  0.03180415  0.11661959  0.74976322  1.0
  Ga  Ga21  1  0.96819585  0.88338041  0.25023678  1.0
  Ga  Ga22  1  0.46840398  0.61613689  0.25025263  1.0
  Ga  Ga23  1  0.53159602  0.38386311  0.74974737  1.0
  Ga  Ga24  1  0.28120990  0.87323542  0.74966664  1.0
  Ga  Ga25  1  0.71879010  0.12676458  0.25033336  1.0
  Ga  Ga26  1  0.21922127  0.37311247  0.25023271  1.0
  Ga  Ga27  1  0.78077873  0.62688753  0.74976729  1.0
  Ga  Ga28  1  0.16120668  0.46553981  0.54005781  1.0
  Ga  Ga29  1  0.83879332  0.53446019  0.45994219  1.0
  Ga  Ga30  1  0.33876452  0.96551397  0.45989994  1.0
  Ga  Ga31  1  0.83861982  0.53460350  0.04002083  1.0
  Ga  Ga32  1  0.66123548  0.03448603  0.54010006  1.0
  Ga  Ga33  1  0.16138018  0.46539650  0.95997917  1.0
  Ga  Ga34  1  0.66051482  0.03491307  0.96005392  1.0
  Ga  Ga35  1  0.33948518  0.96508693  0.03994608  1.0

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