Nd14Zn2CoPd3

高熵材料 HEA

MP-ID: mp-3294093 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd14Zn2CoPd3

MP-ID

mp-3294093

Elements

Sites

Density

7.3441

g/cm³

Volume

571.69

Å³

Cell a

3.8047

Cell b

12.2580

Cell c

12.2580

α Angle

90.05

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.20	8.6712	2.9	(0,1,-1)
10.21	8.6642	1.7	(0,1,1)
16.16	5.4837	3.5	(0,2,-1)
16.17	5.4802	3.4	(0,2,1)
23.38	3.8047	4.3	(1,0,0)
25.57	3.4841	2.8	(1,1,-1)
25.57	3.4836	1.3	(1,1,1)
26.20	3.4010	1.0	(0,3,-2)
26.22	3.3985	1.9	(0,3,2)
27.59	3.2325	29.4	(1,2,0)
28.55	3.1260	12.8	(1,2,-1)
28.56	3.1253	11.4	(1,2,1)
29.14	3.0645	3.1	(0,4,0)
30.05	2.9736	53.7	(0,4,-1)
30.06	2.9724	66.1	(0,4,1)
30.94	2.8904	38.7	(0,3,-3)
30.96	2.8881	32.9	(0,3,3)
31.28	2.8597	31.1	(1,2,-2)
31.29	2.8587	20.9	(1,2,2)
32.66	2.7419	9.8	(0,4,-2)
32.68	2.7401	12.3	(0,4,2)
32.98	2.7156	88.8	(1,3,-1)
32.99	2.7150	100.0	(1,3,1)
35.40	2.5356	39.5	(1,3,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.32662

eV/atom

Energy/atom

-25.91606

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.9161

eV/atom

Volume/atom

28.58

Å³

c/a Ratio

3.2218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3820

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.700

Element Family

Lanthanide

Solute Fraction

0.300

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9143

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6014

J/mol·K

Ω Parameter

0.2656

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.840%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4012

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.343

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6595

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294093

Reference Citation

The crystal structure and related material properties of Nd14Zn2CoPd3 were obtained from the Materials Project database (MP-ID: mp-3294093, 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_Nd14Zn2CoPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80469180
_cell_length_b   12.25800685
_cell_length_c   12.25800744
_cell_angle_alpha   90.04613296
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd14Zn2CoPd3
_chemical_formula_sum   'Nd14 Zn2 Co1 Pd3'
_cell_volume   571.68800708
_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  0.50000000  0.99859640  0.50140360  1.0
  Nd  Nd1  1  0.50000000  0.50742770  0.99257230  1.0
  Nd  Nd2  1  0.00000000  0.31813030  0.82021456  1.0
  Nd  Nd3  1  0.00000000  0.67978544  0.18186970  1.0
  Nd  Nd4  1  0.00000000  0.18131229  0.31868771  1.0
  Nd  Nd5  1  0.00000000  0.81228935  0.68771065  1.0
  Nd  Nd6  1  0.50000000  0.55816163  0.70882373  1.0
  Nd  Nd7  1  0.50000000  0.44483428  0.30030943  1.0
  Nd  Nd8  1  0.50000000  0.94446639  0.19766319  1.0
  Nd  Nd9  1  0.50000000  0.05425451  0.80253931  1.0
  Nd  Nd10  1  0.50000000  0.69746069  0.44574549  1.0
  Nd  Nd11  1  0.50000000  0.30233681  0.55553361  1.0
  Nd  Nd12  1  0.50000000  0.19969057  0.05516572  1.0
  Nd  Nd13  1  0.50000000  0.79117627  0.94183837  1.0
  Zn  Zn14  1  0.00000000  0.50142599  0.50274637  1.0
  Zn  Zn15  1  0.00000000  0.99725363  0.99857401  1.0
  Co  Co16  1  0.00000000  0.63831589  0.86168411  1.0
  Pd  Pd17  1  0.00000000  0.13230069  0.63164197  1.0
  Pd  Pd18  1  0.00000000  0.86835803  0.36769931  1.0
  Pd  Pd19  1  0.00000000  0.37242214  0.12757786  1.0

Get direct link