Nd2Mn(Si3Pd10)2

High-Entropy Materials HEA

MP-ID: mp-3294520 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Nd2Mn(Si3Pd10)2

MP-ID

mp-3294520

Elements

Sites

Density

9.5997

g/cm³

Volume

456.72

Å³

Cell a

8.6442

Cell b

8.6442

Cell c

8.6442

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

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
14.49	6.1123	1.9	(1,1,0)
29.22	3.0562	1.7	(2,2,0)
31.91	2.8045	1.0	(3,2,2)
32.76	2.7335	38.1	(3,2,1)
35.99	2.4954	28.3	(3,3,2)
38.26	2.3526	100.0	(3,3,3)
41.80	2.1610	29.4	(4,2,2)
43.81	2.0664	37.2	(4,3,2)
44.47	2.0375	7.4	(3,3,0)
47.01	1.9329	1.5	(4,3,1)
48.85	1.8643	1.1	(4,4,3)
49.46	1.8429	11.8	(4,4,2)
49.46	1.8429	5.9	(2,-2,2)
54.10	1.6953	1.4	(5,3,2)
60.60	1.5281	5.0	(4,4,0)
62.67	1.4825	12.5	(5,5,4)
64.70	1.4407	29.0	(6,3,3)
66.20	1.4116	12.6	(6,4,3)
66.70	1.4023	2.0	(6,4,4)
68.67	1.3668	2.0	(6,4,2)
68.67	1.3668	2.0	(6,2,4)
70.13	1.3418	9.9	(6,5,4)
73.97	1.2815	2.9	(6,5,2)
76.32	1.2477	19.5	(6,6,4)

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Energy Properties

Formation Energy/atom

-0.62730

eV/atom

Energy/atom

-20.81250

eV/atom

Energy above Hull

0.1149

eV/atom

Uncorrected Energy

-20.8125

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

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

0.4538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2930

smaller = more stable mixing

VEC

8.172

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfloi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294520

Reference Citation

The crystal structure and related material properties of Nd2Mn(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3294520, 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_Nd2Mn(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64415376
_cell_length_b   8.64415376
_cell_length_c   8.64415405
_cell_angle_alpha   59.99999888
_cell_angle_beta   59.99999889
_cell_angle_gamma   59.99999710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Mn(Si3Pd10)2
_chemical_formula_sum   'Nd2 Mn1 Si6 Pd20'
_cell_volume   456.72254537
_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
  Nd  Nd0  1  0.25000000  0.25000000  0.25000000  1.0
  Nd  Nd1  1  0.75000000  0.75000000  0.75000000  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73535375  0.26464625  0.26464625  1.0
  Si  Si4  1  0.26464625  0.73535375  0.73535375  1.0
  Si  Si5  1  0.26464625  0.73535375  0.26464625  1.0
  Si  Si6  1  0.73535375  0.26464625  0.73535375  1.0
  Si  Si7  1  0.26464625  0.26464625  0.73535375  1.0
  Si  Si8  1  0.73535375  0.73535375  0.26464625  1.0
  Pd  Pd9  1  0.34403788  1.00000000  1.00000000  1.0
  Pd  Pd10  1  0.65596212  0.00000000  0.00000000  1.0
  Pd  Pd11  1  1.00000000  0.34403788  0.65596212  1.0
  Pd  Pd12  1  0.00000000  0.65596212  0.34403788  1.0
  Pd  Pd13  1  1.00000000  0.34403788  1.00000000  1.0
  Pd  Pd14  1  0.65596212  0.00000000  0.34403788  1.0
  Pd  Pd15  1  0.00000000  0.65596212  0.00000000  1.0
  Pd  Pd16  1  0.34403788  1.00000000  0.65596212  1.0
  Pd  Pd17  1  0.00000000  0.00000000  0.34403788  1.0
  Pd  Pd18  1  0.00000000  0.00000000  0.65596212  1.0
  Pd  Pd19  1  0.65596212  0.34403788  0.00000000  1.0
  Pd  Pd20  1  0.34403788  0.65596212  0.00000000  1.0
  Pd  Pd21  1  0.38540452  0.38540452  0.38540452  1.0
  Pd  Pd22  1  0.61459548  0.61459548  0.61459548  1.0
  Pd  Pd23  1  0.38540452  0.38540452  0.84378543  1.0
  Pd  Pd24  1  0.38540452  0.84378543  0.38540452  1.0
  Pd  Pd25  1  0.61459548  0.61459548  0.15621457  1.0
  Pd  Pd26  1  0.61459548  0.15621457  0.61459548  1.0
  Pd  Pd27  1  0.84378543  0.38540452  0.38540452  1.0
  Pd  Pd28  1  0.15621457  0.61459548  0.61459548  1.0

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