Tb2NdSiPd5

高熵材料 HEA

MP-ID: mp-3295889 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Tb2NdSiPd5

MP-ID

mp-3295889

Elements

Sites

Density

9.6943

g/cm³

Volume

350.21

Å³

Cell a

8.2653

Cell b

8.2591

Cell c

8.2657

α Angle

127.55

β Angle

126.04

γ Angle

78.57

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
13.85	6.3949	17.1	(1,1,-1)
21.94	4.0508	3.4	(1,1,-2)
21.95	4.0499	3.3	(1,1,0)
21.95	4.0499	3.3	(2,0,-1)
21.96	4.0468	3.5	(0,2,-1)
23.73	3.7497	4.8	(1,-1,1)
24.01	3.7069	6.8	(2,1,-1)
24.02	3.7056	6.8	(1,2,-2)
27.57	3.2352	2.0	(2,0,0)
27.58	3.2341	2.1	(0,2,-2)
27.63	3.2287	2.8	(1,0,1)
27.63	3.2286	3.0	(0,1,-2)
27.64	3.2272	2.9	(2,-1,0)
27.65	3.2261	2.9	(1,-2,1)
28.13	3.1718	5.1	(2,0,-2)
28.15	3.1699	4.7	(0,2,0)
32.82	2.7289	12.0	(3,1,-2)
32.82	2.7289	12.1	(2,2,-3)
32.83	2.7283	11.9	(2,2,-1)
32.84	2.7270	11.7	(1,3,-2)
34.12	2.6277	29.8	(2,1,0)
34.12	2.6276	29.7	(1,2,-3)
34.13	2.6274	29.7	(3,0,-1)
34.15	2.6257	29.1	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.97375

eV/atom

Energy/atom

-24.91229

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9123

eV/atom

Volume/atom

19.46

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.7444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.867%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4973

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.935

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295889

Reference Citation

The crystal structure and related material properties of Tb2NdSiPd5 were obtained from the Materials Project database (MP-ID: mp-3295889, 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_Tb2NdSiPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26529404
_cell_length_b   8.25911191
_cell_length_c   8.26573085
_cell_angle_alpha   127.54776740
_cell_angle_beta   126.04360292
_cell_angle_gamma   78.57260005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2NdSiPd5
_chemical_formula_sum   'Tb4 Nd2 Si2 Pd10'
_cell_volume   350.21113462
_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  0.22365667  0.44999833  0.77306183  1.0
  Tb  Tb1  1  0.77634333  0.55000167  0.22693817  1.0
  Tb  Tb2  1  0.82367668  0.05045691  0.77408529  1.0
  Tb  Tb3  1  0.17632332  0.94954309  0.22591471  1.0
  Nd  Nd4  1  0.38448663  0.24966972  0.13400562  1.0
  Nd  Nd5  1  0.61551337  0.75033028  0.86599438  1.0
  Si  Si6  1  0.78677794  0.24997958  0.53639389  1.0
  Si  Si7  1  0.21322206  0.75002042  0.46360611  1.0
  Pd  Pd8  1  0.16402290  0.40297643  0.35788457  1.0
  Pd  Pd9  1  0.83586484  0.19429866  0.23897446  1.0
  Pd  Pd10  1  0.45500099  0.09714679  0.76045120  1.0
  Pd  Pd11  1  0.54493035  0.30569378  0.64131365  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  0.45506965  0.69430622  0.35868635  1.0
  Pd  Pd15  1  0.54499901  0.90285321  0.23954880  1.0
  Pd  Pd16  1  0.16413516  0.80570134  0.76102554  1.0
  Pd  Pd17  1  0.83597710  0.59702357  0.64211543  1.0

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