La12Nd2Rh5Au

High-Entropy Materials HEA

MP-ID: mp-3296430 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

La12Nd2Rh5Au

MP-ID

mp-3296430

Elements

Sites

Density

7.4540

g/cm³

Volume

594.09

Å³

Cell a

10.1300

Cell b

10.2097

Cell c

6.6160

α Angle

90.45

β Angle

90.00

γ Angle

119.74

Space Group

Point Group

Crystal System

Monoclinic

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
9.98	8.8644	3.2	(0,1,0)
10.06	8.7955	1.9	(1,-1,0)
16.65	5.3249	3.5	(0,1,-1)
16.73	5.2984	20.1	(1,-1,1)
16.79	5.2793	4.5	(0,1,1)
16.80	5.2758	19.3	(1,-1,-1)
17.37	5.1045	13.0	(1,-2,0)
17.51	5.0650	1.7	(2,-1,0)
20.03	4.4322	1.5	(0,2,0)
20.19	4.3977	4.5	(2,-2,0)
21.91	4.0566	1.6	(1,-2,1)
22.08	4.0263	1.4	(1,-2,-1)
24.07	3.6976	1.1	(0,2,-1)
24.25	3.6699	4.4	(2,-2,1)
26.64	3.3467	4.5	(1,-3,0)
26.73	3.3355	9.8	(2,-3,0)
26.73	3.3355	9.8	(2,1,0)
26.88	3.3170	12.2	(3,-2,0)
26.95	3.3079	18.5	(0,0,2)
28.72	3.1083	29.6	(0,1,-2)
28.79	3.1007	63.4	(1,-1,2)
28.88	3.0916	46.9	(1,-1,-2)
28.89	3.0901	18.1	(0,1,2)
29.82	2.9966	37.6	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.58533

eV/atom

Energy/atom

-29.93731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9373

eV/atom

Volume/atom

29.70

Å³

c/a Ratio

0.6531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0331

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5893

J/mol·K

Ω Parameter

0.3518

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5606

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.931

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7452

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296430

Reference Citation

The crystal structure and related material properties of La12Nd2Rh5Au were obtained from the Materials Project database (MP-ID: mp-3296430, 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_La12Nd2Rh5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13000870
_cell_length_b   10.20970371
_cell_length_c   6.61600836
_cell_angle_alpha   90.44672452
_cell_angle_beta   89.99999997
_cell_angle_gamma   119.74212646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La12Nd2Rh5Au
_chemical_formula_sum   'La12 Nd2 Rh5 Au1'
_cell_volume   594.09347929
_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
  La  La0  1  0.87740072  0.75480043  0.78906000  1.0
  La  La1  1  0.25822673  0.11707875  0.78899665  1.0
  La  La2  1  0.85885102  0.11707875  0.78899665  1.0
  La  La3  1  0.12469101  0.24938103  0.30072806  1.0
  La  La4  1  0.75073290  0.87658202  0.28859607  1.0
  La  La5  1  0.12585012  0.87658202  0.28859607  1.0
  La  La6  1  0.45620792  0.91241683  0.59426366  1.0
  La  La7  1  0.06444315  0.54187564  0.59349214  1.0
  La  La8  1  0.47743149  0.54187564  0.59349214  1.0
  La  La9  1  0.53868008  0.07735815  0.10798756  1.0
  La  La10  1  0.92140669  0.46592089  0.09388907  1.0
  La  La11  1  0.54451521  0.46592089  0.09388907  1.0
  Nd  Nd12  1  0.66449866  0.32899532  0.55891362  1.0
  Nd  Nd13  1  0.33764205  0.67528510  0.06733167  1.0
  Rh  Rh14  1  0.62697612  0.80869142  0.82270695  1.0
  Rh  Rh15  1  0.18171530  0.80869142  0.82270695  1.0
  Rh  Rh16  1  0.81307717  0.62615634  0.32427094  1.0
  Rh  Rh17  1  0.37291376  0.18903353  0.32784252  1.0
  Rh  Rh18  1  0.81611878  0.18903353  0.32784252  1.0
  Au  Au19  1  0.18862013  0.37724026  0.84145069  1.0

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