Nd10Pb6AuBr

高熵材料 HEA

MP-ID: mp-3294177 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Nd10Pb6AuBr

MP-ID

mp-3294177

Elements

Sites

Density

8.9929

g/cm³

Volume

547.02

Å³

Cell a

9.5557

Cell b

9.5557

Cell c

6.9176

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
16.70	5.3075	2.0	(1,0,-1,1)
21.48	4.1377	2.3	(2,0,-2,0)
22.62	3.9313	7.8	(2,-1,-1,1)
25.76	3.4588	14.1	(0,0,0,2)
28.54	3.1278	3.2	(3,-1,-2,0)
31.39	2.8500	68.0	(3,-1,-2,1)
31.94	2.8017	100.0	(2,-1,-1,2)
32.46	2.7585	72.3	(3,0,-3,0)
33.78	2.6537	1.9	(2,0,-2,2)
38.82	2.3199	1.7	(2,1,-3,2)
39.93	2.2581	3.0	(2,2,-4,1)
39.93	2.2581	1.5	(4,-2,-2,1)
41.45	2.1784	15.0	(3,1,-4,1)
41.45	2.1784	7.5	(4,-1,-3,1)
41.89	2.1566	3.1	(3,0,-3,2)
43.58	2.0767	1.7	(2,-1,-1,3)
43.76	2.0689	1.3	(4,0,-4,0)
46.18	1.9656	24.1	(4,-2,-2,2)
49.08	1.8560	19.9	(3,-1,-2,3)
49.81	1.8308	9.4	(5,-2,-3,1)
50.54	1.8059	3.7	(5,-1,-4,0)
51.47	1.7755	1.8	(4,0,-4,2)
52.95	1.7294	11.5	(0,0,0,4)
55.19	1.6643	1.1	(3,2,-5,2)

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Energy Properties

Formation Energy/atom

-0.91075

eV/atom

Energy/atom

-39.56268

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.5627

eV/atom

Volume/atom

30.39

Å³

c/a Ratio

0.7239

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9566

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.2903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.011%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6585

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294177

Reference Citation

The crystal structure and related material properties of Nd10Pb6AuBr were obtained from the Materials Project database (MP-ID: mp-3294177, 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

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Raw CIF Data

# generated using pymatgen
data_Nd10Pb6AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55567693
_cell_length_b   9.55567732
_cell_length_c   6.91754678
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10Pb6AuBr
_chemical_formula_sum   'Nd10 Pb6 Au1 Br1'
_cell_volume   547.02311241
_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  0.73529834  0.00000000  0.74759460  1.0
  Nd  Nd1  1  0.00000000  0.26470166  0.25240540  1.0
  Nd  Nd2  1  0.73529834  0.73529834  0.25240540  1.0
  Nd  Nd3  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd4  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd5  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd6  1  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd7  1  0.26470166  0.00000000  0.25240540  1.0
  Nd  Nd8  1  0.26470166  0.26470166  0.74759460  1.0
  Nd  Nd9  1  1.00000000  0.73529834  0.74759460  1.0
  Pb  Pb10  1  0.38649322  0.00000000  0.75017132  1.0
  Pb  Pb11  1  0.61350678  0.00000000  0.24982868  1.0
  Pb  Pb12  1  0.00000000  0.61350678  0.24982868  1.0
  Pb  Pb13  1  0.61350678  0.61350678  0.75017132  1.0
  Pb  Pb14  1  1.00000000  0.38649322  0.75017132  1.0
  Pb  Pb15  1  0.38649322  0.38649322  0.24982868  1.0
  Au  Au16  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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