Nd7YZnPd24

高熵材料 HEA

MP-ID: mp-3293264 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Nd7YZnPd24

MP-ID

mp-3293264

Elements

Sites

Density

10.3543

g/cm³

Volume

596.28

Å³

Cell a

8.4169

Cell b

8.4169

Cell c

8.4169

α Angle

89.89

β Angle

89.89

γ Angle

89.89

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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 21)

2θ	d (Å)	I	hkl
30.00	2.9786	2.2	(2,2,0)
30.06	2.9731	2.1	(2,0,-2)
31.90	2.8056	1.7	(2,2,-1)
33.69	2.6602	1.1	(3,0,-1)
36.93	2.4342	33.2	(2,2,2)
37.02	2.4282	100.0	(2,2,-2)
38.53	2.3364	2.2	(3,2,0)
38.60	2.3324	2.1	(3,0,-2)
42.98	2.1042	69.6	(4,0,0)
44.40	2.0405	2.0	(4,0,-1)
45.69	1.9857	1.0	(4,1,1)
50.93	1.7931	1.2	(3,2,-3)
62.35	1.4893	20.6	(4,4,0)
62.48	1.4865	20.8	(4,0,-4)
70.76	1.3316	1.1	(6,2,0)
70.85	1.3301	1.0	(6,0,-2)
74.72	1.2704	10.4	(6,2,2)
74.84	1.2687	21.2	(6,2,-2)
74.90	1.2678	10.7	(6,-2,-2)
78.60	1.2171	3.1	(4,4,4)
78.83	1.2141	9.6	(4,4,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.83325

eV/atom

Energy/atom

-24.65753

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-24.6575

eV/atom

Volume/atom

18.07

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

0.2202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4506

smaller = more stable mixing

VEC

8.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5572

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293264

Reference Citation

The crystal structure and related material properties of Nd7YZnPd24 were obtained from the Materials Project database (MP-ID: mp-3293264, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd7YZnPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41686137
_cell_length_b   8.41686137
_cell_length_c   8.41686137
_cell_angle_alpha   89.89396244
_cell_angle_beta   89.89396244
_cell_angle_gamma   89.89396244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7YZnPd24
_chemical_formula_sum   'Nd7 Y1 Zn1 Pd24'
_cell_volume   596.27732414
_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  0.75002651  0.75002651  0.75002651  1.0
  Nd  Nd1  1  0.74944759  0.74944759  0.24974094  1.0
  Nd  Nd2  1  0.74944759  0.24974094  0.74944759  1.0
  Nd  Nd3  1  0.25043646  0.25043646  0.75094687  1.0
  Nd  Nd4  1  0.25043646  0.75094687  0.25043646  1.0
  Nd  Nd5  1  0.24974094  0.74944759  0.74944759  1.0
  Nd  Nd6  1  0.75094687  0.25043646  0.25043646  1.0
  Y  Y7  1  0.25035449  0.25035449  0.25035449  1.0
  Zn  Zn8  1  0.99926038  0.99926038  0.99926038  1.0
  Pd  Pd9  1  0.26215334  0.49829820  0.00345873  1.0
  Pd  Pd10  1  0.73798478  0.49921594  0.99978730  1.0
  Pd  Pd11  1  0.00345873  0.26215334  0.49829820  1.0
  Pd  Pd12  1  0.49829820  0.26215334  0.00345873  1.0
  Pd  Pd13  1  0.99978730  0.73798478  0.49921594  1.0
  Pd  Pd14  1  0.49921594  0.73798478  0.99978730  1.0
  Pd  Pd15  1  0.49829820  0.00345873  0.26215334  1.0
  Pd  Pd16  1  0.26215334  0.00345873  0.49829820  1.0
  Pd  Pd17  1  0.49921594  0.99978730  0.73798478  1.0
  Pd  Pd18  1  0.73798478  0.99978730  0.49921594  1.0
  Pd  Pd19  1  0.00345873  0.49829820  0.26215334  1.0
  Pd  Pd20  1  0.99978730  0.49921594  0.73798478  1.0
  Pd  Pd21  1  0.25391949  0.49773848  0.49773848  1.0
  Pd  Pd22  1  0.74635771  0.49978230  0.49978230  1.0
  Pd  Pd23  1  0.49773848  0.25391949  0.49773848  1.0
  Pd  Pd24  1  0.49978230  0.74635771  0.49978230  1.0
  Pd  Pd25  1  0.49773848  0.49773848  0.25391949  1.0
  Pd  Pd26  1  0.49978230  0.49978230  0.74635771  1.0
  Pd  Pd27  1  0.29555443  0.00242833  0.00242833  1.0
  Pd  Pd28  1  0.70227134  0.00005146  0.00005146  1.0
  Pd  Pd29  1  0.00242833  0.29555443  0.00242833  1.0
  Pd  Pd30  1  0.00005146  0.70227134  0.00005146  1.0
  Pd  Pd31  1  0.00242833  0.00242833  0.29555443  1.0
  Pd  Pd32  1  0.00005146  0.00005146  0.70227134  1.0

Get direct link