Tb3Dy7(IrRu)3

高熵材料 HEA

MP-ID: mp-3293331 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Tb3Dy7(IrRu)3

MP-ID

mp-3293331

Elements

Sites

Density

11.1514

g/cm³

Volume

742.80

Å³

Cell a

10.7563

Cell b

10.7512

Cell c

6.4232

α Angle

90.00

β Angle

89.97

γ Angle

90.00

Space Group

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
8.22	10.7563	7.4	(1,0,0)
8.22	10.7512	3.7	(0,1,0)
11.64	7.6041	3.3	(1,1,0)
16.07	5.5140	2.8	(0,1,1)
16.48	5.3782	2.2	(2,0,0)
18.08	4.9078	1.9	(1,1,1)
18.08	4.9059	1.8	(1,1,-1)
21.56	4.1224	2.0	(0,2,1)
23.10	3.8510	18.4	(2,1,1)
23.10	3.8498	19.1	(1,2,1)
23.11	3.8492	18.4	(2,1,-1)
23.11	3.8489	19.3	(1,2,-1)
23.40	3.8020	3.2	(2,2,0)
26.20	3.4013	4.2	(3,1,0)
26.21	3.4000	5.3	(1,3,0)
27.25	3.2724	1.4	(2,2,1)
27.26	3.2713	1.4	(2,2,-1)
27.78	3.2116	4.2	(0,0,2)
29.01	3.0778	14.0	(1,0,2)
29.02	3.0772	37.7	(0,1,2)
29.02	3.0769	24.3	(1,0,-2)
29.72	3.0065	69.0	(3,1,1)
29.73	3.0052	41.6	(3,1,-1)
29.73	3.0052	56.3	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.67046

eV/atom

Energy/atom

-35.10194

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1019

eV/atom

Volume/atom

23.21

Å³

c/a Ratio

0.5972

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

Dy · 0.438

Element Family

Lanthanide

Solute Fraction

0.563

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.109%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4938

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9401

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293331

Reference Citation

The crystal structure and related material properties of Tb3Dy7(IrRu)3 were obtained from the Materials Project database (MP-ID: mp-3293331, 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_Tb3Dy7(IrRu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.75633951
_cell_length_b   10.75118580
_cell_length_c   6.42315495
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.96855446
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy7(IrRu)3
_chemical_formula_sum   'Tb6 Dy14 Ir6 Ru6'
_cell_volume   742.79539474
_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  0.29351173  0.08742614  0.38427412  1.0
  Tb  Tb1  1  0.29351173  0.91257386  0.88427412  1.0
  Tb  Tb2  1  0.70885687  0.08766998  0.88271630  1.0
  Tb  Tb3  1  0.70885687  0.91233002  0.38271630  1.0
  Tb  Tb4  1  0.58879780  0.79324165  0.88389000  1.0
  Tb  Tb5  1  0.58879780  0.20675835  0.38389000  1.0
  Dy  Dy6  1  0.41303159  0.79433370  0.38476976  1.0
  Dy  Dy7  1  0.41303159  0.20566630  0.88476976  1.0
  Dy  Dy8  1  0.20503286  0.41337226  0.61533700  1.0
  Dy  Dy9  1  0.20503286  0.58662774  0.11533700  1.0
  Dy  Dy10  1  0.79354242  0.41274674  0.11438869  1.0
  Dy  Dy11  1  0.79354242  0.58725326  0.61438869  1.0
  Dy  Dy12  1  0.91302770  0.70645071  0.11703931  1.0
  Dy  Dy13  1  0.91302770  0.29354929  0.61703931  1.0
  Dy  Dy14  1  0.08608879  0.70712126  0.61571805  1.0
  Dy  Dy15  1  0.08608879  0.29287874  0.11571805  1.0
  Dy  Dy16  1  0.99875958  0.00130012  0.50125776  1.0
  Dy  Dy17  1  0.99875958  0.99869988  0.00125776  1.0
  Dy  Dy18  1  0.49881528  0.49993428  0.00067278  1.0
  Dy  Dy19  1  0.49881528  0.50006572  0.50067278  1.0
  Ir  Ir20  1  0.15354325  0.15300414  0.75201940  1.0
  Ir  Ir21  1  0.15354325  0.84699586  0.25201940  1.0
  Ir  Ir22  1  0.65081761  0.34893972  0.75074910  1.0
  Ir  Ir23  1  0.65081761  0.65106028  0.25074910  1.0
  Ir  Ir24  1  0.34634269  0.34841529  0.24944483  1.0
  Ir  Ir25  1  0.34634269  0.65158471  0.74944483  1.0
  Ru  Ru26  1  0.85000782  0.15416889  0.24921599  1.0
  Ru  Ru27  1  0.85000782  0.84583111  0.74921599  1.0
  Ru  Ru28  1  0.50085327  0.99996399  0.13247487  1.0
  Ru  Ru29  1  0.50085327  0.00003601  0.63247487  1.0
  Ru  Ru30  1  0.99896775  0.50098650  0.86603003  1.0
  Ru  Ru31  1  0.99896775  0.49901350  0.36603003  1.0

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