Nd7PaInPd24

高熵材料 HEA

MP-ID: mp-3295555 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Nd7PaInPd24

MP-ID

mp-3295555

Elements

Sites

Density

10.6974

g/cm³

Volume

606.88

Å³

Cell a

8.4668

Cell b

8.4668

Cell c

8.4668

α Angle

89.46

β Angle

89.46

γ Angle

89.46

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.45	8.4661	2.2	(1,0,0)
14.73	6.0144	1.6	(1,1,0)
29.71	3.0072	6.0	(2,2,0)
29.99	2.9794	5.2	(2,0,-2)
31.71	2.8220	3.6	(3,0,0)
33.38	2.6847	1.5	(3,1,0)
36.42	2.4669	32.9	(2,2,2)
36.89	2.4364	100.0	(2,2,-2)
38.16	2.3582	3.5	(3,2,0)
38.50	2.3381	3.4	(3,0,-2)
39.81	2.2642	1.8	(3,2,-1)
40.03	2.2522	2.1	(3,-1,-2)
42.72	2.1165	72.6	(4,0,0)
43.70	2.0715	3.1	(3,2,2)
44.00	2.0578	1.3	(4,1,0)
44.21	2.0489	4.7	(4,0,-1)
44.31	2.0444	1.6	(3,-2,-2)
45.23	2.0048	1.4	(4,1,1)
45.68	1.9863	1.1	(3,0,-3)
47.87	1.9001	1.5	(4,2,0)
48.25	1.8861	1.5	(4,0,-2)
50.09	1.8212	1.4	(3,3,2)
50.64	1.8027	1.6	(3,3,-2)
61.69	1.5036	19.8	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.83306

eV/atom

Energy/atom

-26.78492

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7849

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.727

Element Family

4d-TM

Solute Fraction

0.273

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4220

J/mol·K

Ω Parameter

0.2620

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.692%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4377

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5572

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295555

Reference Citation

The crystal structure and related material properties of Nd7PaInPd24 were obtained from the Materials Project database (MP-ID: mp-3295555, 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_Nd7PaInPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46682964
_cell_length_b   8.46682964
_cell_length_c   8.46682964
_cell_angle_alpha   89.46360977
_cell_angle_beta   89.46360977
_cell_angle_gamma   89.46360977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7PaInPd24
_chemical_formula_sum   'Nd7 Pa1 In1 Pd24'
_cell_volume   606.88404600
_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  0.74672141  0.74672141  0.74672141  1.0
  Nd  Nd1  1  0.74810857  0.74810857  0.24853563  1.0
  Nd  Nd2  1  0.74810857  0.24853563  0.74810857  1.0
  Nd  Nd3  1  0.25201970  0.25201970  0.75366371  1.0
  Nd  Nd4  1  0.25201970  0.75366371  0.25201970  1.0
  Nd  Nd5  1  0.24853563  0.74810857  0.74810857  1.0
  Nd  Nd6  1  0.75366371  0.25201970  0.25201970  1.0
  Pa  Pa7  1  0.25621423  0.25621423  0.25621423  1.0
  In  In8  1  0.99406584  0.99406584  0.99406584  1.0
  Pd  Pd9  1  0.26620445  0.49634977  0.01207087  1.0
  Pd  Pd10  1  0.73390221  0.49663207  0.99839335  1.0
  Pd  Pd11  1  0.01207087  0.26620445  0.49634977  1.0
  Pd  Pd12  1  0.49634977  0.26620445  0.01207087  1.0
  Pd  Pd13  1  0.99839335  0.73390221  0.49663207  1.0
  Pd  Pd14  1  0.49663207  0.73390221  0.99839335  1.0
  Pd  Pd15  1  0.49634977  0.01207087  0.26620445  1.0
  Pd  Pd16  1  0.26620445  0.01207087  0.49634977  1.0
  Pd  Pd17  1  0.49663207  0.99839335  0.73390221  1.0
  Pd  Pd18  1  0.73390221  0.99839335  0.49663207  1.0
  Pd  Pd19  1  0.01207087  0.49634977  0.26620445  1.0
  Pd  Pd20  1  0.99839335  0.49663207  0.73390221  1.0
  Pd  Pd21  1  0.25660971  0.49650254  0.49650254  1.0
  Pd  Pd22  1  0.74674443  0.49857557  0.49857557  1.0
  Pd  Pd23  1  0.49650254  0.25660971  0.49650254  1.0
  Pd  Pd24  1  0.49857557  0.74674443  0.49857557  1.0
  Pd  Pd25  1  0.49650254  0.49650254  0.25660971  1.0
  Pd  Pd26  1  0.49857557  0.49857557  0.74674443  1.0
  Pd  Pd27  1  0.30699686  0.00622666  0.00622666  1.0
  Pd  Pd28  1  0.68264034  0.99891768  0.99891768  1.0
  Pd  Pd29  1  0.00622666  0.30699686  0.00622666  1.0
  Pd  Pd30  1  0.99891768  0.68264034  0.99891768  1.0
  Pd  Pd31  1  0.00622666  0.00622666  0.30699686  1.0
  Pd  Pd32  1  0.99891768  0.99891768  0.68264034  1.0

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