Tb2Yb(Al3Ni2)3

高熵材料 HEA

MP-ID: mp-3294102 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Tb2Yb(Al3Ni2)3

MP-ID

mp-3294102

Elements

Sites

Density

6.4351

g/cm³

Volume

280.21

Å³

Cell a

8.9563

Cell b

8.9559

Cell c

4.0336

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.41	7.7566	3.3	(1,0,-1,0)
11.41	7.7563	3.3	(0,1,-1,0)
11.41	7.7561	3.3	(1,-1,0,0)
19.83	4.4782	41.7	(1,1,-2,0)
19.83	4.4782	41.7	(2,-1,-1,0)
19.83	4.4780	41.7	(1,-2,1,0)
22.04	4.0336	15.0	(0,0,0,1)
22.93	3.8783	8.5	(2,0,-2,0)
22.93	3.8781	8.5	(0,2,-2,0)
22.93	3.8781	8.5	(2,-2,0,0)
24.88	3.5787	74.8	(1,0,-1,1)
24.88	3.5786	74.8	(0,1,-1,1)
24.88	3.5786	74.8	(1,-1,0,1)
29.81	2.9971	23.8	(1,1,-2,1)
29.81	2.9971	23.8	(2,-1,-1,1)
29.81	2.9970	23.8	(1,-2,1,1)
30.49	2.9317	2.3	(2,1,-3,0)
30.49	2.9317	2.3	(3,-1,-2,0)
30.49	2.9317	2.3	(1,2,-3,0)
30.49	2.9316	2.3	(3,-2,-1,0)
30.49	2.9315	2.3	(1,-3,2,0)
30.49	2.9315	2.3	(2,-3,1,0)
32.01	2.7957	26.0	(2,0,-2,1)
32.01	2.7956	26.0	(0,2,-2,1)

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Energy Properties

Formation Energy/atom

-0.70238

eV/atom

Energy/atom

-13.56135

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5614

eV/atom

Volume/atom

15.57

Å³

c/a Ratio

0.4504

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.8138

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2704

smaller = more stable mixing

VEC

6.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294102

Reference Citation

The crystal structure and related material properties of Tb2Yb(Al3Ni2)3 were obtained from the Materials Project database (MP-ID: mp-3294102, 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_Tb2Yb(Al3Ni2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95631298
_cell_length_b   8.95594456
_cell_length_c   4.03362729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99748133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Yb(Al3Ni2)3
_chemical_formula_sum   'Tb2 Yb1 Al9 Ni6'
_cell_volume   280.20641781
_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  0.33331807  0.66665679  0.50000000  1.0
  Tb  Tb1  1  0.66668193  0.33334321  0.50000000  1.0
  Yb  Yb2  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al3  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al5  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al6  1  0.29894181  0.00000318  0.50000000  1.0
  Al  Al7  1  0.70105819  0.99999682  0.50000000  1.0
  Al  Al8  1  0.99999343  0.29892221  0.50000000  1.0
  Al  Al9  1  0.00000657  0.70107779  0.50000000  1.0
  Al  Al10  1  0.70106573  0.70107085  0.50000000  1.0
  Al  Al11  1  0.29893427  0.29892915  0.50000000  1.0
  Ni  Ni12  1  0.17879585  0.35768899  0.00000000  1.0
  Ni  Ni13  1  0.82120415  0.64231101  0.00000000  1.0
  Ni  Ni14  1  0.64230192  0.82117391  0.00000000  1.0
  Ni  Ni15  1  0.35769808  0.17882609  0.00000000  1.0
  Ni  Ni16  1  0.17883931  0.82111512  0.00000000  1.0
  Ni  Ni17  1  0.82116069  0.17888488  0.00000000  1.0

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