NdSbPd

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1018815 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdSbPd

MP-ID

mp-1018815

Elements

Sites

Density

8.4365

g/cm³

Volume

146.61

Å³

Cell a

4.5850

Cell b

4.5854

Cell c

8.0518

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
22.08	4.0259	6.9	(0,0,0,2)
22.39	3.9708	1.5	(1,0,-1,0)
31.65	2.8272	50.0	(0,1,-1,2)
31.65	2.8271	100.0	(1,0,-1,2)
39.30	2.2927	28.8	(1,-2,1,0)
39.30	2.2927	28.8	(1,1,-2,0)
39.30	2.2925	28.8	(2,-1,-1,0)
45.04	2.0130	19.5	(0,0,0,4)
45.53	1.9923	3.8	(1,1,-2,2)
45.53	1.9922	1.9	(2,-1,-1,2)
51.31	1.7808	12.7	(0,2,-2,2)
51.31	1.7807	25.5	(2,0,-2,2)
61.28	1.5127	15.4	(1,-2,1,4)
61.28	1.5127	15.4	(1,1,-2,4)
61.28	1.5126	15.4	(2,-1,-1,4)
66.48	1.4064	11.6	(1,2,-3,2)
66.48	1.4063	5.8	(2,-3,1,2)
66.48	1.4063	5.8	(2,1,-3,2)
66.49	1.4063	11.6	(3,-1,-2,2)
71.24	1.3237	4.9	(0,3,-3,0)
71.24	1.3236	4.9	(3,-3,0,0)
71.24	1.3236	4.9	(3,0,-3,0)
74.66	1.2713	4.1	(0,1,-1,6)
74.66	1.2713	8.3	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-1.06529

eV/atom

Energy/atom

-5.75763

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2162

eV/atom

Volume/atom

24.43

Å³

c/a Ratio

1.7561

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4684

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.671

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadmnen aaadsyts aaaemkiw aaaeuoft aaafxguz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018815

Reference Citation

The crystal structure and related material properties of NdSbPd were obtained from the Materials Project database (MP-ID: mp-1018815, 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_NdSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58500814
_cell_length_b   4.58537700
_cell_length_c   8.05182627
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99734636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSbPd
_chemical_formula_sum   'Nd2 Sb2 Pd2'
_cell_volume   146.60601843
_cell_formula_units_Z   2
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  -0.00000000  -0.00000000  0.50000000  1.0
  Nd  Nd1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Sb  Sb2  1  0.33329429  0.66658958  0.75000000  1.0
  Sb  Sb3  1  0.66670571  0.33341042  0.25000000  1.0
  Pd  Pd4  1  0.33334244  0.66668687  0.25000000  1.0
  Pd  Pd5  1  0.66665756  0.33331313  0.75000000  1.0

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