Tb2SmSiPd5

高熵材料 HEA

MP-ID: mp-3294119 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Tb2SmSiPd5

MP-ID

mp-3294119

Elements

Sites

Density

9.8364

g/cm³

Volume

347.22

Å³

Cell a

8.2291

Cell b

8.2291

Cell c

8.2291

α Angle

127.36

β Angle

125.88

γ Angle

78.87

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
13.93	6.3556	4.2	(1,1,-1)
22.02	4.0364	4.1	(1,1,0)
23.77	3.7433	2.0	(1,-1,1)
24.14	3.6875	4.8	(2,1,-1)
27.66	3.2254	1.3	(2,0,0)
27.69	3.2219	4.1	(1,0,1)
28.20	3.1643	3.1	(0,2,0)
32.99	2.7152	15.5	(2,2,-1)
34.24	2.6185	9.9	(2,1,0)
34.24	2.6185	29.7	(3,0,-1)
34.32	2.6128	39.5	(0,0,2)
34.58	2.5936	33.3	(1,2,0)
34.58	2.5936	100.0	(0,3,-1)
36.70	2.4488	40.7	(2,-1,1)
37.11	2.4226	17.9	(3,1,-1)
37.11	2.4226	17.9	(1,3,-3)
37.21	2.4166	13.7	(1,1,1)
37.21	2.4166	41.2	(3,-1,-1)
37.36	2.4072	18.0	(3,2,-2)
37.53	2.3963	36.0	(1,3,-1)
38.11	2.3613	8.5	(1,-1,2)
38.11	2.3613	8.5	(2,-2,1)
38.93	2.3134	25.7	(1,-1,-2)
42.02	2.1503	9.8	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.98349

eV/atom

Energy/atom

-24.95703

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9570

eV/atom

Volume/atom

19.29

Å³

c/a Ratio

1.0000

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

Pd · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

3.6724

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4929

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.460

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294119

Reference Citation

The crystal structure and related material properties of Tb2SmSiPd5 were obtained from the Materials Project database (MP-ID: mp-3294119, 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_Tb2SmSiPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22912835
_cell_length_b   8.22912813
_cell_length_c   8.22912782
_cell_angle_alpha   127.36021408
_cell_angle_beta   125.88497135
_cell_angle_gamma   78.87302370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2SmSiPd5
_chemical_formula_sum   'Tb4 Sm2 Si2 Pd10'
_cell_volume   347.21904879
_cell_formula_units_Z   2
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  0.22422235  0.45014193  0.77407941  1.0
  Tb  Tb1  1  0.77577765  0.54985807  0.22592059  1.0
  Tb  Tb2  1  0.82393648  0.04985807  0.77407941  1.0
  Tb  Tb3  1  0.17606352  0.95014193  0.22592059  1.0
  Sm  Sm4  1  0.38718264  0.25000000  0.13718264  1.0
  Sm  Sm5  1  0.61281736  0.75000000  0.86281736  1.0
  Si  Si6  1  0.78624074  0.25000000  0.53624074  1.0
  Si  Si7  1  0.21375926  0.75000000  0.46375926  1.0
  Pd  Pd8  1  0.16609759  0.40280426  0.35804059  1.0
  Pd  Pd9  1  0.83390241  0.19194399  0.23670567  1.0
  Pd  Pd10  1  0.45523632  0.09719574  0.76329433  1.0
  Pd  Pd11  1  0.54476368  0.30805601  0.64195941  1.0
  Pd  Pd12  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd14  1  0.45523632  0.69194399  0.35804059  1.0
  Pd  Pd15  1  0.54476368  0.90280426  0.23670567  1.0
  Pd  Pd16  1  0.16609759  0.80805601  0.76329433  1.0
  Pd  Pd17  1  0.83390241  0.59719574  0.64195941  1.0

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