TbTh3(SiPd14)2

高熵材料 HEA

MP-ID: mp-3293252 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

TbTh3(SiPd14)2

MP-ID

mp-3293252

Elements

Sites

Density

11.5127

g/cm³

Volume

561.22

Å³

Cell a

8.9328

Cell b

8.9328

Cell c

7.0332

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

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
12.59	7.0332	1.2	(0,0,1)
14.02	6.3165	3.4	(1,1,0)
16.04	5.5260	1.9	(1,0,1)
18.88	4.6994	7.8	(1,1,1)
19.88	4.4664	6.4	(2,0,0)
28.26	3.1582	3.8	(2,2,0)
31.68	2.8248	5.9	(3,1,0)
33.96	2.6396	1.3	(2,1,2)
34.21	2.6213	84.3	(3,1,1)
38.31	2.3497	100.0	(2,2,2)
38.53	2.3368	65.5	(3,2,1)
39.66	2.2724	82.8	(3,0,2)
39.75	2.2676	31.3	(1,0,3)
40.39	2.2332	29.6	(4,0,0)
40.98	2.2023	1.0	(3,1,2)
41.07	2.1979	23.2	(1,1,3)
42.47	2.1285	7.3	(4,0,1)
42.96	2.1055	14.8	(3,3,0)
43.60	2.0758	26.6	(2,0,3)
43.72	2.0705	25.8	(4,1,1)
44.83	2.0219	3.5	(2,1,3)
44.94	2.0170	5.2	(3,3,1)
47.31	1.9215	26.7	(4,2,1)
48.35	1.8824	1.4	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.64036

eV/atom

Energy/atom

-27.46660

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4666

eV/atom

Volume/atom

16.51

Å³

c/a Ratio

0.7873

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.824

Element Family

4d-TM

Solute Fraction

0.176

Interstitial Fraction

0.059

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6445

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3582

J/mol·K

Ω Parameter

2.8156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.423%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3092

smaller = more stable mixing

VEC

8.912

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4649

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293252

Reference Citation

The crystal structure and related material properties of TbTh3(SiPd14)2 were obtained from the Materials Project database (MP-ID: mp-3293252, 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_TbTh3(SiPd14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93283177
_cell_length_b   8.93283177
_cell_length_c   7.03317530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTh3(SiPd14)2
_chemical_formula_sum   'Tb1 Th3 Si2 Pd28'
_cell_volume   561.21562245
_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  0.00000000  0.50000000  0.07029124  1.0
  Th  Th1  1  0.50000000  0.00000000  0.93055869  1.0
  Th  Th2  1  0.00000000  0.00000000  0.49994813  1.0
  Th  Th3  1  0.50000000  0.50000000  0.49994813  1.0
  Si  Si4  1  0.50000000  0.00000000  0.44487845  1.0
  Si  Si5  1  0.00000000  0.50000000  0.55484976  1.0
  Pd  Pd6  1  0.33490394  0.83490394  0.61276508  1.0
  Pd  Pd7  1  0.33490394  0.16509606  0.61276508  1.0
  Pd  Pd8  1  0.66509606  0.83490394  0.61276508  1.0
  Pd  Pd9  1  0.66509606  0.16509606  0.61276508  1.0
  Pd  Pd10  1  0.16416003  0.66416003  0.38555733  1.0
  Pd  Pd11  1  0.16416003  0.33583997  0.38555733  1.0
  Pd  Pd12  1  0.83583997  0.66416003  0.38555733  1.0
  Pd  Pd13  1  0.83583997  0.33583997  0.38555733  1.0
  Pd  Pd14  1  0.50000000  0.77063127  0.25571129  1.0
  Pd  Pd15  1  0.50000000  0.22936873  0.25571129  1.0
  Pd  Pd16  1  0.27063127  0.00000000  0.25571129  1.0
  Pd  Pd17  1  0.72936873  0.00000000  0.25571129  1.0
  Pd  Pd18  1  0.00000000  0.72859684  0.74522018  1.0
  Pd  Pd19  1  0.00000000  0.27140316  0.74522018  1.0
  Pd  Pd20  1  0.22859684  0.50000000  0.74522018  1.0
  Pd  Pd21  1  0.77140316  0.50000000  0.74522018  1.0
  Pd  Pd22  1  0.50000000  0.34849612  0.85245979  1.0
  Pd  Pd23  1  0.50000000  0.65150388  0.85245979  1.0
  Pd  Pd24  1  0.84849612  0.00000000  0.85245979  1.0
  Pd  Pd25  1  0.15150388  0.00000000  0.85245979  1.0
  Pd  Pd26  1  0.00000000  0.15201651  0.14796473  1.0
  Pd  Pd27  1  0.00000000  0.84798349  0.14796473  1.0
  Pd  Pd28  1  0.65201651  0.50000000  0.14796473  1.0
  Pd  Pd29  1  0.34798349  0.50000000  0.14796473  1.0
  Pd  Pd30  1  0.24955694  0.74955694  0.00020475  1.0
  Pd  Pd31  1  0.24955694  0.25044306  0.00020475  1.0
  Pd  Pd32  1  0.75044306  0.74955694  0.00020475  1.0
  Pd  Pd33  1  0.75044306  0.25044306  0.00020475  1.0

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