Nd5(RhO6)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294749 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd5(RhO6)2

MP-ID

mp-3294749

Elements

Sites

Density

6.7391

g/cm³

Volume

275.73

Å³

Cell a

7.0348

Cell b

7.0348

Cell c

7.5269

α Angle

74.53

β Angle

74.53

γ Angle

50.78

Space Group

C2/m

Point Group

2/m

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
12.31	7.1913	3.1	(0,0,1)
14.59	6.0718	1.7	(1,1,0)
16.09	5.5102	4.4	(1,1,1)
19.21	4.6211	2.9	(1,0,1)
19.21	4.6211	2.9	(0,1,1)
21.77	4.0829	4.0	(1,1,-1)
21.83	4.0705	8.0	(1,0,-1)
24.76	3.5957	4.7	(0,0,2)
24.77	3.5939	5.5	(1,1,2)
26.37	3.3796	6.2	(2,1,1)
26.52	3.3614	48.2	(2,1,0)
26.52	3.3614	48.2	(1,2,0)
27.94	3.1931	100.0	(1,0,2)
28.33	3.1500	1.3	(2,2,1)
29.42	3.0359	14.7	(2,2,0)
29.61	3.0166	16.2	(1,-1,0)
31.65	2.8270	10.5	(1,0,-2)
31.67	2.8253	5.7	(2,1,2)
31.67	2.8253	5.7	(1,2,2)
32.04	2.7937	3.4	(2,1,-1)
32.18	2.7817	17.4	(1,-1,1)
32.47	2.7574	30.7	(1,1,-2)
32.50	2.7551	30.1	(2,2,2)
33.16	2.7015	18.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.78478

eV/atom

Energy/atom

-16.83914

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8391

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

1.0700

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3041

J/mol·K

Ω Parameter

1.1176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0023

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7997

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.609

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaahflxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294749

Reference Citation

The crystal structure and related material properties of Nd5(RhO6)2 were obtained from the Materials Project database (MP-ID: mp-3294749, 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_Nd5(RhO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03481251
_cell_length_b   7.03481194
_cell_length_c   7.52694233
_cell_angle_alpha   74.52806117
_cell_angle_beta   74.52806221
_cell_angle_gamma   50.78347473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5(RhO6)2
_chemical_formula_sum   'Nd5 Rh2 O12'
_cell_volume   275.72769257
_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  0.30554771  0.30554771  0.35766937  1.0
  Nd  Nd1  1  0.69445229  0.69445229  0.64233063  1.0
  Nd  Nd2  1  0.69262479  0.69262479  0.16658582  1.0
  Nd  Nd3  1  0.30737521  0.30737521  0.83341418  1.0
  Nd  Nd4  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh5  1  0.75462425  0.24537575  0.00000000  1.0
  Rh  Rh6  1  0.24537575  0.75462425  1.00000000  1.0
  O  O7  1  0.09571636  0.59732848  0.57661688  1.0
  O  O8  1  0.99945995  0.99945995  0.17294582  1.0
  O  O9  1  0.40267152  0.90428364  0.42338312  1.0
  O  O10  1  0.50034603  0.50034603  0.17602928  1.0
  O  O11  1  0.10109134  0.57887490  0.07934782  1.0
  O  O12  1  0.90428364  0.40267152  0.42338312  1.0
  O  O13  1  0.00054005  0.00054005  0.82705418  1.0
  O  O14  1  0.59732848  0.09571536  0.57661688  1.0
  O  O15  1  0.49965397  0.49965397  0.82397072  1.0
  O  O16  1  0.57887490  0.10109134  0.07934782  1.0
  O  O17  1  0.42112510  0.89890866  0.92065218  1.0
  O  O18  1  0.89890866  0.42112510  0.92065218  1.0

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