Nd6RhAu7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295477 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Nd6RhAu7

MP-ID

mp-3295477

Elements

Sites

Density

11.6771

g/cm³

Volume

333.77

Å³

Cell a

8.2668

Cell b

8.2668

Cell c

8.2668

α Angle

114.36

β Angle

114.36

γ Angle

114.36

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
12.74	6.9473	1.4	(1,0,-1)
20.93	4.2445	4.9	(1,-1,1)
20.93	4.2445	2.4	(1,1,-1)
22.16	4.0111	1.8	(2,-1,-1)
24.58	3.6220	5.3	(2,0,-1)
30.67	2.9153	29.0	(2,-1,-2)
30.67	2.9153	2.4	(2,1,-2)
30.77	2.9058	6.9	(1,1,0)
33.33	2.6882	8.8	(1,1,-3)
33.33	2.6882	4.4	(3,-1,-1)
33.43	2.6808	6.9	(2,0,0)
34.15	2.6259	100.0	(3,-1,-2)
35.82	2.5071	31.2	(3,0,-2)
35.91	2.5010	94.7	(2,1,-1)
40.39	2.2331	1.9	(3,-2,-2)
40.47	2.2288	19.8	(3,0,-1)
42.52	2.1260	2.9	(1,-3,3)
42.52	2.1260	5.8	(3,1,-3)
42.60	2.1223	1.8	(2,2,-2)
44.57	2.0329	3.2	(2,-4,1)
44.57	2.0329	4.1	(4,-1,-2)
44.65	2.0297	2.5	(2,-1,-3)
44.65	2.0297	3.8	(3,1,-2)
47.17	1.9269	7.6	(4,-1,-3)

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Energy Properties

Formation Energy/atom

-0.90323

eV/atom

Energy/atom

-40.52745

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.5275

eV/atom

Volume/atom

23.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

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

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8982

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4677

J/mol·K

Ω Parameter

0.1860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.091%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6799

smaller = more stable mixing

VEC

7.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.577

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295477

Reference Citation

The crystal structure and related material properties of Nd6RhAu7 were obtained from the Materials Project database (MP-ID: mp-3295477, 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_Nd6RhAu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26674979
_cell_length_b   8.26675061
_cell_length_c   8.26675041
_cell_angle_alpha   114.36377957
_cell_angle_beta   114.36377531
_cell_angle_gamma   114.36378366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6RhAu7
_chemical_formula_sum   'Nd6 Rh1 Au7'
_cell_volume   333.77180453
_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  0.73639447  0.61625908  0.98599735  1.0
  Nd  Nd1  1  0.98599735  0.73639447  0.61625908  1.0
  Nd  Nd2  1  0.61625908  0.98599735  0.73639447  1.0
  Nd  Nd3  1  0.26360553  0.38374092  0.01400265  1.0
  Nd  Nd4  1  0.01400265  0.26360553  0.38374092  1.0
  Nd  Nd5  1  0.38374092  0.01400265  0.26360553  1.0
  Rh  Rh6  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au7  1  0.56797109  0.23368939  0.07043617  1.0
  Au  Au8  1  0.07043617  0.56797109  0.23368939  1.0
  Au  Au9  1  0.23368939  0.07043617  0.56797109  1.0
  Au  Au10  1  0.43202891  0.76631061  0.92956383  1.0
  Au  Au11  1  0.92956383  0.43202891  0.76631061  1.0
  Au  Au12  1  0.76631061  0.92956383  0.43202891  1.0
  Au  Au13  1  0.50000000  0.50000000  0.50000000  1.0

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