Sr2Tb(Si3Pd10)2

高熵材料 HEA

MP-ID: mp-3294295 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr2Tb(Si3Pd10)2

MP-ID

mp-3294295

Elements

Sites

Density

9.3286

g/cm³

Volume

468.34

Å³

Cell a

8.7169

Cell b

8.7169

Cell c

8.7169

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
14.37	6.1638	2.4	(1,1,0)
23.94	3.7169	2.7	(2,1,0)
25.02	3.5586	1.3	(2,0,0)
25.02	3.5586	1.3	(2,2,2)
28.97	3.0819	1.4	(2,2,0)
32.48	2.7565	14.3	(2,1,-1)
35.68	2.5163	22.3	(3,1,0)
37.93	2.3724	100.0	(3,2,0)
41.44	2.1792	23.2	(2,0,-2)
43.43	2.0837	16.2	(3,1,-1)
43.43	2.0837	5.4	(1,-3,-1)
44.08	2.0546	5.7	(3,0,-1)
44.08	2.0546	8.5	(3,0,3)
48.42	1.8799	2.0	(4,1,0)
49.02	1.8584	6.1	(4,2,0)
49.02	1.8584	1.2	(2,4,4)
53.05	1.7262	1.3	(3,-2,0)
53.61	1.7095	4.4	(5,3,2)
60.04	1.5409	3.8	(4,4,0)
61.58	1.5060	1.7	(5,2,0)
62.09	1.4949	5.0	(5,1,0)
64.10	1.4528	8.2	(3,0,-3)
64.10	1.4528	16.5	(5,0,3)
65.58	1.4235	10.9	(4,1,-2)

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Energy Properties

Formation Energy/atom

-0.75179

eV/atom

Energy/atom

-20.52315

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5232

eV/atom

Volume/atom

16.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

1.2375

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.510%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3653

smaller = more stable mixing

VEC

8.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294295

Reference Citation

The crystal structure and related material properties of Sr2Tb(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3294295, 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_Sr2Tb(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71686294
_cell_length_b   8.71686235
_cell_length_c   8.71686272
_cell_angle_alpha   60.00000229
_cell_angle_beta   60.00000454
_cell_angle_gamma   60.00000077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Tb(Si3Pd10)2
_chemical_formula_sum   'Sr2 Tb1 Si6 Pd20'
_cell_volume   468.34473080
_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
  Sr  Sr0  1  0.25000000  0.25000000  0.25000000  1.0
  Sr  Sr1  1  0.75000000  0.75000000  0.75000000  1.0
  Tb  Tb2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73234654  0.26765346  0.26765346  1.0
  Si  Si4  1  0.26765346  0.73234654  0.73234654  1.0
  Si  Si5  1  0.26765346  0.73234654  0.26765346  1.0
  Si  Si6  1  0.73234654  0.26765346  0.73234654  1.0
  Si  Si7  1  0.26765346  0.26765346  0.73234654  1.0
  Si  Si8  1  0.73234654  0.73234654  0.26765346  1.0
  Pd  Pd9  1  0.38681096  0.38681096  0.38681096  1.0
  Pd  Pd10  1  0.61318904  0.61318904  0.61318904  1.0
  Pd  Pd11  1  0.38681096  0.38681096  0.83956812  1.0
  Pd  Pd12  1  0.38681096  0.83956812  0.38681096  1.0
  Pd  Pd13  1  0.61318904  0.61318904  0.16043188  1.0
  Pd  Pd14  1  0.61318904  0.16043188  0.61318904  1.0
  Pd  Pd15  1  0.83956812  0.38681096  0.38681096  1.0
  Pd  Pd16  1  0.16043188  0.61318904  0.61318904  1.0
  Pd  Pd17  1  0.34423937  0.00000000  0.00000000  1.0
  Pd  Pd18  1  0.65576063  1.00000000  1.00000000  1.0
  Pd  Pd19  1  1.00000000  0.34423937  0.65576063  1.0
  Pd  Pd20  1  0.00000000  0.65576063  0.34423937  1.0
  Pd  Pd21  1  1.00000000  0.34423937  0.00000000  1.0
  Pd  Pd22  1  0.65576063  0.00000000  0.34423937  1.0
  Pd  Pd23  1  0.00000000  0.65576063  1.00000000  1.0
  Pd  Pd24  1  0.34423937  1.00000000  0.65576063  1.0
  Pd  Pd25  1  0.00000000  0.00000000  0.34423937  1.0
  Pd  Pd26  1  1.00000000  1.00000000  0.65576063  1.0
  Pd  Pd27  1  0.65576063  0.34423937  1.00000000  1.0
  Pd  Pd28  1  0.34423937  0.65576063  0.00000000  1.0

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