Nd8In(Pd5Pt)4

高熵材料 HEA

MP-ID: mp-3295283 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Nd8In(Pd5Pt)4

MP-ID

mp-3295283

Elements

Sites

Density

11.3476

g/cm³

Volume

611.31

Å³

Cell a

8.4811

Cell b

8.4873

Cell c

8.4926

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.42	8.4926	1.1	(0,0,1)
14.76	6.0033	1.9	(0,1,1)
14.77	5.9994	1.6	(1,-1,0)
18.10	4.8999	1.8	(1,1,1)
20.92	4.2463	1.0	(0,0,2)
29.76	3.0016	8.2	(0,2,2)
29.78	3.0006	3.0	(2,0,2)
31.61	2.8309	2.6	(0,0,3)
31.63	2.8291	2.5	(0,3,0)
31.65	2.8270	3.2	(3,0,0)
33.37	2.6854	1.8	(0,1,3)
33.38	2.6841	3.0	(0,3,1)
33.41	2.6823	2.1	(3,0,1)
36.68	2.4500	100.0	(2,-2,2)
36.68	2.4499	100.0	(2,2,2)
38.22	2.3550	2.7	(0,2,3)
38.23	2.3544	2.9	(2,0,3)
38.23	2.3544	3.8	(0,3,2)
38.24	2.3535	1.4	(2,-3,0)
38.24	2.3534	1.4	(2,3,0)
38.25	2.3532	4.8	(3,0,2)
38.25	2.3528	1.7	(3,-2,0)
38.26	2.3527	1.8	(3,2,0)
39.75	2.2676	1.2	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.86629

eV/atom

Energy/atom

-28.83849

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8385

eV/atom

Volume/atom

18.52

Å³

c/a Ratio

1.0014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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 · 0.606

Element Family

4d-TM

Solute Fraction

0.394

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0088

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3869

J/mol·K

Ω Parameter

0.2705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.727%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4592

smaller = more stable mixing

VEC

8.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.164

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295283

Reference Citation

The crystal structure and related material properties of Nd8In(Pd5Pt)4 were obtained from the Materials Project database (MP-ID: mp-3295283, 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_Nd8In(Pd5Pt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48111785
_cell_length_b   8.48725466
_cell_length_c   8.49259347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00314441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd8In(Pd5Pt)4
_chemical_formula_sum   'Nd8 In1 Pd20 Pt4'
_cell_volume   611.30882567
_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  0.24897818  0.24969062  0.24921226  1.0
  Nd  Nd1  1  0.74964647  0.75019977  0.74968617  1.0
  Nd  Nd2  1  0.74964647  0.75019977  0.25031383  1.0
  Nd  Nd3  1  0.75119011  0.24930224  0.75129346  1.0
  Nd  Nd4  1  0.24897818  0.24969062  0.75078774  1.0
  Nd  Nd5  1  0.25051692  0.74980594  0.25066879  1.0
  Nd  Nd6  1  0.25051692  0.74980594  0.74933121  1.0
  Nd  Nd7  1  0.75119011  0.24930224  0.24870654  1.0
  In  In8  1  0.00047253  0.00363131  0.00000000  1.0
  Pd  Pd9  1  0.26923558  0.50040967  0.00000000  1.0
  Pd  Pd10  1  0.73032106  0.50031911  0.00000000  1.0
  Pd  Pd11  1  0.00020447  0.26794874  0.50000000  1.0
  Pd  Pd12  1  0.50018389  0.26844169  0.00000000  1.0
  Pd  Pd13  1  0.00032576  0.73066234  0.50000000  1.0
  Pd  Pd14  1  0.50005964  0.72961758  0.00000000  1.0
  Pd  Pd15  1  0.50015174  0.00023147  0.26958767  1.0
  Pd  Pd16  1  0.26865952  0.00014935  0.50000000  1.0
  Pd  Pd17  1  0.50015174  0.00023147  0.73041233  1.0
  Pd  Pd18  1  0.73104896  0.00042932  0.50000000  1.0
  Pd  Pd19  1  0.00033001  0.50043703  0.26942248  1.0
  Pd  Pd20  1  0.00033001  0.50043703  0.73057752  1.0
  Pd  Pd21  1  0.74431305  0.49955788  0.50000000  1.0
  Pd  Pd22  1  0.49966177  0.25627254  0.50000000  1.0
  Pd  Pd23  1  0.49985074  0.74386817  0.50000000  1.0
  Pd  Pd24  1  0.49971096  0.49962380  0.25632553  1.0
  Pd  Pd25  1  0.49971096  0.49962380  0.74367447  1.0
  Pd  Pd26  1  0.99963959  0.68366030  0.00000000  1.0
  Pd  Pd27  1  0.99970604  0.99870629  0.31943039  1.0
  Pd  Pd28  1  0.99970604  0.99870629  0.68056961  1.0
  Pt  Pt29  1  0.25538787  0.49952906  0.50000000  1.0
  Pt  Pt30  1  0.31883447  0.99850641  0.00000000  1.0
  Pt  Pt31  1  0.68164786  0.99847929  0.00000000  1.0
  Pt  Pt32  1  0.99969440  0.32252193  0.00000000  1.0

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