Nd2B2Pt7Au

高熵材料 HEA

MP-ID: mp-3293915 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Nd2B2Pt7Au

MP-ID

mp-3293915

Elements

Sites

Density

15.5148

g/cm³

Volume

200.43

Å³

Cell a

5.5048

Cell b

5.5048

Cell c

7.6374

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
18.61	4.7673	33.2	(1,0,-1,0)
21.98	4.0441	1.9	(1,0,-1,1)
23.29	3.8187	3.3	(0,0,0,2)
29.98	2.9804	36.5	(1,0,-1,2)
32.53	2.7524	9.6	(2,-1,-1,0)
34.64	2.5894	13.6	(1,-2,1,1)
34.64	2.5894	27.3	(2,-1,-1,1)
35.25	2.5458	46.7	(0,0,0,3)
37.74	2.3837	100.0	(2,0,-2,0)
39.61	2.2754	36.0	(2,0,-2,1)
40.16	2.2457	28.5	(1,0,-1,3)
40.40	2.2329	72.1	(1,1,-2,2)
40.40	2.2329	36.0	(2,-1,-1,2)
44.82	2.0221	18.4	(0,2,-2,2)
44.82	2.0221	36.8	(2,0,-2,2)
47.63	1.9094	11.0	(0,0,0,4)
50.66	1.8019	1.7	(2,-3,1,0)
50.66	1.8019	3.4	(3,-1,-2,0)
52.60	1.7400	30.5	(2,0,-2,3)
56.47	1.6296	10.4	(3,-2,-1,2)
56.47	1.6296	2.1	(3,-1,-2,2)
58.04	1.5891	1.2	(3,0,-3,0)
58.87	1.5688	12.9	(2,-1,-1,4)
59.41	1.5558	6.0	(3,-3,0,1)

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Energy Properties

Formation Energy/atom

-0.85282

eV/atom

Energy/atom

-41.23013

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.2301

eV/atom

Volume/atom

16.70

Å³

c/a Ratio

1.3874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.4049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.778%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4341

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.871

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293915

Reference Citation

The crystal structure and related material properties of Nd2B2Pt7Au were obtained from the Materials Project database (MP-ID: mp-3293915, 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_Nd2B2Pt7Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50480223
_cell_length_b   5.50480314
_cell_length_c   7.63741859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2B2Pt7Au
_chemical_formula_sum   'Nd2 B2 Pt7 Au1'
_cell_volume   200.42908202
_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  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.33333300  0.66666700  0.00000000  1.0
  B  B3  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt4  1  0.66666700  0.33333300  0.50000000  1.0
  Pt  Pt5  1  0.50068010  0.00135919  0.19760063  1.0
  Pt  Pt6  1  0.50068010  0.00135919  0.80239937  1.0
  Pt  Pt7  1  0.99864081  0.49931990  0.19760063  1.0
  Pt  Pt8  1  0.99864081  0.49931990  0.80239937  1.0
  Pt  Pt9  1  0.50068010  0.49931990  0.19760063  1.0
  Pt  Pt10  1  0.50068010  0.49931990  0.80239937  1.0
  Au  Au11  1  0.33333300  0.66666700  0.50000000  1.0

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