Tb2Nd(Si3Pd10)2

高熵材料 HEA

MP-ID: mp-3295055 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Tb2Nd(Si3Pd10)2

MP-ID

mp-3295055

Elements

Sites

Density

9.9416

g/cm³

Volume

460.83

Å³

Cell a

8.6700

Cell b

8.6700

Cell c

8.6700

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
12.50	7.0790	1.8	(1,0,0)
24.07	3.6969	6.1	(1,1,-1)
25.16	3.5395	1.1	(2,0,0)
32.66	2.7417	41.9	(2,1,-1)
35.88	2.5028	62.5	(2,-1,-1)
38.14	2.3597	100.0	(0,3,0)
38.14	2.3597	85.3	(1,-2,-2)
41.67	2.1675	28.9	(2,0,-2)
41.67	2.1675	28.9	(4,2,2)
43.67	2.0725	15.6	(2,1,-2)
43.67	2.0725	26.0	(2,-1,-2)
44.33	2.0435	17.4	(3,0,-1)
46.86	1.9387	5.9	(3,2,-1)
48.70	1.8698	2.6	(3,-1,-1)
48.70	1.8698	1.3	(4,4,3)
49.30	1.8485	21.0	(2,2,-2)
53.36	1.7169	1.8	(3,0,-2)
53.92	1.7003	4.2	(3,1,-2)
56.13	1.6385	1.3	(3,-1,-2)
60.40	1.5327	9.3	(4,4,0)
61.95	1.4980	1.0	(2,2,-3)
61.95	1.4980	2.0	(3,-2,-2)
62.46	1.4869	13.5	(4,-1,-1)
64.49	1.4450	54.3	(3,3,-2)

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Energy Properties

Formation Energy/atom

-0.83355

eV/atom

Energy/atom

-21.65156

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6516

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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

0.7461

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3322

smaller = more stable mixing

VEC

8.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295055

Reference Citation

The crystal structure and related material properties of Tb2Nd(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3295055, 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_Tb2Nd(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67001142
_cell_length_b   8.67001156
_cell_length_c   8.67001172
_cell_angle_alpha   60.00000309
_cell_angle_beta   60.00000258
_cell_angle_gamma   60.00000009
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Nd(Si3Pd10)2
_chemical_formula_sum   'Tb2 Nd1 Si6 Pd20'
_cell_volume   460.83350983
_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  0.25000000  0.25000000  0.25000000  1.0
  Tb  Tb1  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.73342975  0.26657025  0.26657025  1.0
  Si  Si4  1  0.26657025  0.73342975  0.73342975  1.0
  Si  Si5  1  0.26657025  0.73342975  0.26657025  1.0
  Si  Si6  1  0.73342975  0.26657025  0.73342975  1.0
  Si  Si7  1  0.26657025  0.26657025  0.73342975  1.0
  Si  Si8  1  0.73342975  0.73342975  0.26657025  1.0
  Pd  Pd9  1  0.34517171  0.00064606  0.00064606  1.0
  Pd  Pd10  1  0.65353618  0.00064606  0.00064606  1.0
  Pd  Pd11  1  0.00064606  0.34517171  0.65353618  1.0
  Pd  Pd12  1  0.00064606  0.65353618  0.34517171  1.0
  Pd  Pd13  1  0.00064606  0.34517171  0.00064606  1.0
  Pd  Pd14  1  0.65353618  0.00064606  0.34517171  1.0
  Pd  Pd15  1  0.00064606  0.65353618  0.00064606  1.0
  Pd  Pd16  1  0.34517171  0.00064606  0.65353618  1.0
  Pd  Pd17  1  0.00064606  0.00064606  0.34517171  1.0
  Pd  Pd18  1  0.00064606  0.00064606  0.65353618  1.0
  Pd  Pd19  1  0.65353618  0.34517171  0.00064606  1.0
  Pd  Pd20  1  0.34517171  0.65353618  0.00064606  1.0
  Pd  Pd21  1  0.38331380  0.38331380  0.38331380  1.0
  Pd  Pd22  1  0.61385226  0.61385226  0.61385226  1.0
  Pd  Pd23  1  0.38331380  0.38331380  0.85005659  1.0
  Pd  Pd24  1  0.38331380  0.85005659  0.38331380  1.0
  Pd  Pd25  1  0.61385226  0.61385226  0.15844523  1.0
  Pd  Pd26  1  0.61385226  0.15844523  0.61385226  1.0
  Pd  Pd27  1  0.85005659  0.38331380  0.38331380  1.0
  Pd  Pd28  1  0.15844523  0.61385226  0.61385226  1.0

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