Na3(Nd2Au5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293077 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Na3(Nd2Au5)2

MP-ID

mp-3293077

Elements

Sites

Density

11.6141

g/cm³

Volume

747.94

Å³

Cell a

8.7262

Cell b

8.7262

Cell c

10.3249

α Angle

90.00

β Angle

90.00

γ Angle

107.95

Space Group

Cmce

Point Group

mmm

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
12.54	7.0574	1.9	(1,-1,0)
13.69	6.4696	3.6	(1,0,1)
17.18	5.1625	3.9	(0,0,2)
17.28	5.1322	3.4	(1,1,0)
19.31	4.5957	2.8	(1,1,1)
20.26	4.3839	1.2	(1,0,2)
21.32	4.1667	5.0	(1,-1,2)
21.41	4.1507	4.6	(2,0,0)
22.50	3.9514	17.3	(2,-1,1)
24.46	3.6397	25.4	(1,1,2)
25.24	3.5287	8.4	(2,-2,0)
27.57	3.2348	3.5	(2,0,2)
28.07	3.1792	1.5	(1,0,3)
28.19	3.1651	1.3	(2,1,1)
31.29	2.8584	1.8	(1,1,3)
32.02	2.7955	4.4	(2,1,2)
33.42	2.6813	22.7	(2,-1,3)
33.53	2.6728	22.1	(3,0,1)
33.83	2.6494	10.4	(2,0,3)
34.06	2.6320	19.4	(3,-2,1)
34.75	2.5812	16.6	(0,0,4)
34.97	2.5661	14.5	(2,2,0)
35.43	2.5335	100.0	(3,-1,2)
36.07	2.4903	12.2	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.72258

eV/atom

Energy/atom

-38.02930

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.0293

eV/atom

Volume/atom

22.00

Å³

c/a Ratio

1.1832

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9706

J/mol·K

Ω Parameter

0.1630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7363

smaller = more stable mixing

VEC

7.353

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8726

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.698

Family

Au-rich Multi-Component

Matrix Element

Au · 0.588

Related Tasks

Related computation task IDs (1)

aaahfjkv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293077

Reference Citation

The crystal structure and related material properties of Na3(Nd2Au5)2 were obtained from the Materials Project database (MP-ID: mp-3293077, 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_Na3(Nd2Au5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72620672
_cell_length_b   8.72620672
_cell_length_c   10.32489997
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.95043259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3(Nd2Au5)2
_chemical_formula_sum   'Na6 Nd8 Au20'
_cell_volume   747.93708917
_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
  Na  Na0  1  0.51250310  0.01250310  0.25000000  1.0
  Na  Na1  1  0.98749690  0.48749690  0.75000000  1.0
  Na  Na2  1  0.00000000  0.00000000  0.00000000  1.0
  Na  Na3  1  0.01250310  0.51250310  0.25000000  1.0
  Na  Na4  1  0.48749690  0.98749690  0.75000000  1.0
  Na  Na5  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd6  1  0.69992470  0.30007530  0.00000000  1.0
  Nd  Nd7  1  0.19992470  0.80007530  0.50000000  1.0
  Nd  Nd8  1  0.80280897  0.80280797  0.29809547  1.0
  Nd  Nd9  1  0.30280897  0.30280797  0.20190453  1.0
  Nd  Nd10  1  0.80007530  0.19992470  0.50000000  1.0
  Nd  Nd11  1  0.30007530  0.69992470  0.00000000  1.0
  Nd  Nd12  1  0.69719103  0.69719203  0.79809547  1.0
  Nd  Nd13  1  0.19719103  0.19719203  0.70190453  1.0
  Au  Au14  1  0.15127917  0.43063979  0.48873909  1.0
  Au  Au15  1  0.90339362  0.90339362  0.59583678  1.0
  Au  Au16  1  0.56936021  0.84871983  0.51126091  1.0
  Au  Au17  1  0.87969458  0.15901007  0.20749765  1.0
  Au  Au18  1  0.37969458  0.65901007  0.29250235  1.0
  Au  Au19  1  0.65901007  0.37969458  0.29250235  1.0
  Au  Au20  1  0.40339362  0.40339362  0.90416322  1.0
  Au  Au21  1  0.93063979  0.65128017  0.01126091  1.0
  Au  Au22  1  0.34098993  0.62030542  0.70749765  1.0
  Au  Au23  1  0.34872083  0.06936021  0.98873909  1.0
  Au  Au24  1  0.59660638  0.59660638  0.09583678  1.0
  Au  Au25  1  0.65127917  0.93063979  0.01126091  1.0
  Au  Au26  1  0.09660638  0.09660638  0.40416322  1.0
  Au  Au27  1  0.62030542  0.34098993  0.70749765  1.0
  Au  Au28  1  0.12030542  0.84098993  0.79250235  1.0
  Au  Au29  1  0.06936021  0.34871983  0.98873909  1.0
  Au  Au30  1  0.84872083  0.56936021  0.51126091  1.0
  Au  Au31  1  0.15901007  0.87969458  0.20749765  1.0
  Au  Au32  1  0.43063979  0.15128017  0.48873909  1.0
  Au  Au33  1  0.84098993  0.12030542  0.79250235  1.0

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