Tb4Al18(PdRh)3

高熵材料 HEA

MP-ID: mp-3294297 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb4Al18(PdRh)3

MP-ID

mp-3294297

Elements

Sites

Density

6.2148

g/cm³

Volume

467.41

Å³

Cell a

7.5528

Cell b

7.5528

Cell c

9.4187

α Angle

89.98

β Angle

89.98

γ Angle

119.55

Space Group

C2/m

Point Group

2/m

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
13.48	6.5705	10.5	(1,0,-1,0)
13.57	6.5259	14.8	(1,-1,0,0)
16.45	5.3903	16.4	(1,0,-1,1)
16.45	5.3874	16.1	(1,0,-1,-1)
23.23	3.8287	2.4	(1,0,-1,2)
23.24	3.8267	2.7	(1,0,-1,-2)
23.29	3.8188	6.7	(1,-1,0,2)
23.40	3.8022	5.2	(1,1,-2,0)
23.56	3.7763	10.9	(2,-1,-1,0)
25.25	3.5265	14.9	(1,1,-2,1)
25.27	3.5250	14.0	(1,1,-2,-1)
25.41	3.5054	28.8	(2,-1,-1,1)
25.41	3.5047	15.4	(1,-2,1,1)
25.41	3.5047	15.4	(2,-1,-1,-1)
27.14	3.2853	2.4	(2,0,-2,0)
27.33	3.2630	8.1	(2,-2,0,0)
28.78	3.1025	7.6	(2,0,-2,1)
28.79	3.1014	7.6	(2,0,-2,-1)
30.20	2.9593	27.6	(1,1,-2,2)
30.22	2.9574	29.5	(1,1,-2,-2)
30.33	2.9466	57.8	(2,-1,-1,2)
30.34	2.9456	53.7	(2,-1,-1,-2)
31.58	2.8334	4.7	(1,0,-1,3)
31.59	2.8322	4.6	(1,0,-1,-3)

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Energy Properties

Formation Energy/atom

-0.85391

eV/atom

Energy/atom

-14.68868

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6887

eV/atom

Volume/atom

16.69

Å³

c/a Ratio

1.2471

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0406

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6520

J/mol·K

Ω Parameter

0.6433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3445

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.059

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294297

Reference Citation

The crystal structure and related material properties of Tb4Al18(PdRh)3 were obtained from the Materials Project database (MP-ID: mp-3294297, 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_Tb4Al18(PdRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55275555
_cell_length_b   7.55275565
_cell_length_c   9.41868748
_cell_angle_alpha   89.98122797
_cell_angle_beta   89.98122628
_cell_angle_gamma   119.54724217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Al18(PdRh)3
_chemical_formula_sum   'Tb4 Al18 Pd3 Rh3'
_cell_volume   467.40692400
_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  0.99440460  0.67077333  0.25044077  1.0
  Tb  Tb1  1  0.00559540  0.32922667  0.74955923  1.0
  Tb  Tb2  1  0.67077333  0.99440460  0.25044077  1.0
  Tb  Tb3  1  0.32922667  0.00559540  0.74955923  1.0
  Al  Al4  1  0.12994544  0.12994544  0.25439150  1.0
  Al  Al5  1  0.87005456  0.87005456  0.74560850  1.0
  Al  Al6  1  0.00366177  0.33524153  0.07835268  1.0
  Al  Al7  1  0.99633823  0.66475847  0.92164732  1.0
  Al  Al8  1  0.00057295  0.66508756  0.57252833  1.0
  Al  Al9  1  0.33491244  0.99942705  0.42747167  1.0
  Al  Al10  1  0.99942705  0.33491244  0.42747167  1.0
  Al  Al11  1  0.66508756  0.00057295  0.57252833  1.0
  Al  Al12  1  0.66475847  0.99633823  0.92164732  1.0
  Al  Al13  1  0.33524153  0.00366177  0.07835268  1.0
  Al  Al14  1  0.33226604  0.33226604  0.54658538  1.0
  Al  Al15  1  0.66773396  0.66773396  0.45341462  1.0
  Al  Al16  1  0.66399799  0.66399799  0.05824249  1.0
  Al  Al17  1  0.33600201  0.33600201  0.94175751  1.0
  Al  Al18  1  0.34019726  0.54801621  0.25502634  1.0
  Al  Al19  1  0.65980274  0.45198379  0.74497366  1.0
  Al  Al20  1  0.54801621  0.34019726  0.25502634  1.0
  Al  Al21  1  0.45198379  0.65980274  0.74497366  1.0
  Pd  Pd22  1  0.67259028  0.32740972  0.00000000  1.0
  Pd  Pd23  1  0.32740972  0.67259028  0.00000000  1.0
  Pd  Pd24  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh25  1  0.32791054  0.67208946  0.50000000  1.0
  Rh  Rh26  1  0.67208946  0.32791054  0.50000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.50000000  1.0

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