NdSbAu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095305 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdSbAu

MP-ID

mp-1095305

Elements

Sites

Density

9.8705

g/cm³

Volume

311.55

Å³

Cell a

4.6203

Cell b

4.6203

Cell c

16.8518

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
10.50	8.4259	11.7	(0,0,0,2)
21.09	4.2129	4.7	(0,0,0,4)
22.84	3.8931	6.1	(1,-1,0,1)
22.84	3.8931	12.2	(1,0,-1,1)
24.63	3.6145	1.8	(1,0,-1,2)
27.37	3.2590	3.8	(1,-1,0,3)
27.37	3.2590	7.6	(1,0,-1,3)
30.82	2.9013	100.0	(1,0,-1,4)
31.86	2.8086	3.8	(0,0,0,6)
34.80	2.5778	17.3	(1,0,-1,5)
38.99	2.3102	56.1	(2,-1,-1,0)
38.99	2.3102	28.0	(1,1,-2,0)
39.19	2.2988	3.3	(1,0,-1,6)
40.49	2.2279	2.1	(2,-1,-1,2)
40.49	2.2279	1.0	(1,1,-2,2)
42.94	2.1065	3.2	(0,0,0,8)
43.89	2.0628	29.6	(1,0,-1,7)
44.74	2.0256	2.8	(2,-1,-1,4)
44.74	2.0256	1.4	(1,1,-2,4)
45.67	1.9867	1.1	(2,-2,0,1)
45.67	1.9867	2.2	(2,0,-2,1)
48.29	1.8847	1.6	(2,0,-2,3)
48.86	1.8640	2.2	(1,-1,0,8)
48.86	1.8640	4.4	(1,0,-1,8)

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Energy Properties

Formation Energy/atom

-0.91483

eV/atom

Energy/atom

-4.97184

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2917

eV/atom

Volume/atom

25.96

Å³

c/a Ratio

3.6473

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

0.2361

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5801

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.618

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyyx aaadraio aaaeknie aaaetvzv aaafcdmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095305

Reference Citation

The crystal structure and related material properties of NdSbAu were obtained from the Materials Project database (MP-ID: mp-1095305, 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_NdSbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62032974
_cell_length_b   4.62032974
_cell_length_c   16.85175092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSbAu
_chemical_formula_sum   'Nd4 Sb4 Au4'
_cell_volume   311.54553431
_cell_formula_units_Z   4
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
  Nd  Nd2  1  0.00000000  0.00000000  0.25000000  1.0
  Nd  Nd3  1  -0.00000000  0.00000000  0.75000000  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.38980917  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.61019083  1.0
  Sb  Sb6  1  0.66666700  0.33333300  0.88980917  1.0
  Sb  Sb7  1  0.33333300  0.66666700  0.11019083  1.0
  Au  Au8  1  0.66666700  0.33333300  0.33837240  1.0
  Au  Au9  1  0.33333300  0.66666700  0.66162760  1.0
  Au  Au10  1  0.33333300  0.66666700  0.83837240  1.0
  Au  Au11  1  0.66666700  0.33333300  0.16162760  1.0

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