Tb3Si5PPd20

高熵材料 HEA

MP-ID: mp-3293799 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Tb3Si5PPd20

MP-ID

mp-3293799

Elements

Sites

Density

10.0951

g/cm³

Volume

456.72

Å³

Cell a

8.6479

Cell b

8.6479

Cell c

8.6366

α Angle

60.04

β Angle

60.04

γ Angle

59.91

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
12.54	7.0579	1.7	(1,0,0)
24.11	3.6905	2.2	(2,1,0)
24.16	3.6835	4.4	(2,0,1)
32.72	2.7369	14.7	(2,1,-1)
32.77	2.7326	14.4	(1,-1,2)
32.79	2.7311	14.7	(2,1,3)
35.96	2.4975	22.3	(3,1,0)
36.01	2.4943	44.2	(3,0,1)
38.20	2.3563	29.9	(3,2,0)
38.26	2.3526	100.0	(3,0,0)
38.29	2.3508	59.4	(3,0,2)
41.78	2.1620	41.6	(2,0,-2)
41.84	2.1592	20.3	(2,2,4)
43.77	2.0684	14.1	(3,1,-1)
43.82	2.0659	14.3	(1,-1,3)
43.85	2.0647	14.3	(2,1,4)
44.38	2.0410	4.8	(3,3,0)
44.45	2.0380	2.2	(3,0,-1)
44.49	2.0363	1.0	(1,1,4)
44.51	2.0357	9.3	(3,0,3)
46.94	1.9358	2.3	(3,2,-1)
47.04	1.9317	2.2	(2,-1,3)
47.06	1.9312	2.3	(3,1,4)
48.82	1.8655	1.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.83081

eV/atom

Energy/atom

-21.71907

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7191

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

0.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9101

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5669

J/mol·K

Ω Parameter

1.4921

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3364

smaller = more stable mixing

VEC

8.690

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.779

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6565

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293799

Reference Citation

The crystal structure and related material properties of Tb3Si5PPd20 were obtained from the Materials Project database (MP-ID: mp-3293799, 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_Tb3Si5PPd20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64791106
_cell_length_b   8.64791095
_cell_length_c   8.63659533
_cell_angle_alpha   60.04327477
_cell_angle_beta   60.04327520
_cell_angle_gamma   59.91344892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Si5PPd20
_chemical_formula_sum   'Tb3 Si5 P1 Pd20'
_cell_volume   456.71839938
_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  0.24867869  0.24867869  0.25132131  1.0
  Tb  Tb1  1  0.74867869  0.74867869  0.75132131  1.0
  Tb  Tb2  1  0.00097959  0.00097959  0.99902041  1.0
  Si  Si3  1  0.73307166  0.26538086  0.26692834  1.0
  Si  Si4  1  0.26538086  0.73307166  0.73461914  1.0
  Si  Si5  1  0.26538086  0.73307166  0.26692834  1.0
  Si  Si6  1  0.73307166  0.26538086  0.73461914  1.0
  Si  Si7  1  0.26670839  0.26670839  0.73329161  1.0
  P  P8  1  0.73584798  0.73584798  0.26415202  1.0
  Pd  Pd9  1  0.38362669  0.38362669  0.38384800  1.0
  Pd  Pd10  1  0.61601251  0.61601251  0.61445980  1.0
  Pd  Pd11  1  0.38362669  0.38362669  0.84889861  1.0
  Pd  Pd12  1  0.38554020  0.84648582  0.38398749  1.0
  Pd  Pd13  1  0.61601251  0.61601251  0.15351418  1.0
  Pd  Pd14  1  0.61615200  0.15110139  0.61637331  1.0
  Pd  Pd15  1  0.84648582  0.38554020  0.38398749  1.0
  Pd  Pd16  1  0.15110139  0.61615200  0.61637331  1.0
  Pd  Pd17  1  0.34590008  0.99976102  0.00023898  1.0
  Pd  Pd18  1  0.65390601  0.99894670  0.00105330  1.0
  Pd  Pd19  1  0.99976102  0.34590008  0.65409992  1.0
  Pd  Pd20  1  0.99894670  0.65390601  0.34609399  1.0
  Pd  Pd21  1  0.99976102  0.34590008  0.00023898  1.0
  Pd  Pd22  1  0.65390601  0.99894670  0.34609399  1.0
  Pd  Pd23  1  0.99894670  0.65390601  0.00105330  1.0
  Pd  Pd24  1  0.34590008  0.99976102  0.65409992  1.0
  Pd  Pd25  1  0.00165380  0.00165380  0.34478787  1.0
  Pd  Pd26  1  0.00165380  0.00165380  0.65190453  1.0
  Pd  Pd27  1  0.65521213  0.34809547  0.99834620  1.0
  Pd  Pd28  1  0.34809547  0.65521213  0.99834620  1.0

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