NdMnRuO5

High-Entropy Materials HEA

MP-ID: mp-3293661 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

NdMnRuO5

MP-ID

mp-3293661

Elements

Sites

Density

6.5697

g/cm³

Volume

384.44

Å³

Cell a

5.6090

Cell b

7.7412

Cell c

8.8540

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.20	5.8278	15.2	(0,1,1)
15.80	5.6090	17.3	(1,0,0)
21.99	4.0413	5.4	(1,1,1)
22.98	3.8706	22.8	(0,2,0)
23.14	3.8430	10.4	(0,1,2)
25.11	3.5465	12.3	(0,2,1)
25.64	3.4750	20.8	(1,0,2)
28.01	3.1857	16.5	(1,2,0)
28.15	3.1703	69.4	(1,1,2)
29.81	2.9976	100.0	(1,2,1)
30.68	2.9139	22.7	(0,2,2)
31.91	2.8045	6.3	(2,0,0)
32.47	2.7577	65.6	(0,1,3)
35.52	2.5271	47.6	(2,1,1)
36.26	2.4773	15.2	(0,3,1)
36.30	2.4748	1.9	(1,1,3)
37.98	2.3691	24.6	(2,0,2)
39.69	2.2710	19.0	(2,2,0)
39.78	2.2662	3.4	(1,3,1)
39.79	2.2654	2.7	(2,1,2)
41.03	2.1998	25.4	(2,2,1)
42.48	2.1282	13.2	(0,1,4)
43.69	2.0717	12.0	(1,3,2)
44.86	2.0207	11.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.34531

eV/atom

Energy/atom

-14.76888

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-14.7689

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

1.5785

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

1.7017

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9161

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.735

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293661

Reference Citation

The crystal structure and related material properties of NdMnRuO5 were obtained from the Materials Project database (MP-ID: mp-3293661, 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_NdMnRuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60899125
_cell_length_b   7.74122649
_cell_length_c   8.85396675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMnRuO5
_chemical_formula_sum   'Nd4 Mn4 Ru4 O20'
_cell_volume   384.44341269
_cell_formula_units_Z   4
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  0.35415176  0.67364172  1.0
  Nd  Nd1  1  0.00000000  0.64584824  0.32635828  1.0
  Nd  Nd2  1  0.00000000  0.85415176  0.82635828  1.0
  Nd  Nd3  1  0.00000000  0.14584824  0.17364172  1.0
  Mn  Mn4  1  0.50000000  0.08193381  0.85475189  1.0
  Mn  Mn5  1  0.50000000  0.91806619  0.14524811  1.0
  Mn  Mn6  1  0.50000000  0.58193381  0.64524811  1.0
  Mn  Mn7  1  0.50000000  0.41806619  0.35475189  1.0
  Ru  Ru8  1  0.28085080  0.50000000  0.00000000  1.0
  Ru  Ru9  1  0.71914920  0.00000000  0.50000000  1.0
  Ru  Ru10  1  0.71914920  0.50000000  0.00000000  1.0
  Ru  Ru11  1  0.28085080  0.00000000  0.50000000  1.0
  O  O12  1  0.25318715  0.90461918  0.28778554  1.0
  O  O13  1  0.25318715  0.09538082  0.71221446  1.0
  O  O14  1  0.74681285  0.40461918  0.21221446  1.0
  O  O15  1  0.74681285  0.59538082  0.78778554  1.0
  O  O16  1  0.74681285  0.09538082  0.71221446  1.0
  O  O17  1  0.74681285  0.90461918  0.28778554  1.0
  O  O18  1  0.25318715  0.59538082  0.78778554  1.0
  O  O19  1  0.25318715  0.40461918  0.21221446  1.0
  O  O20  1  0.50000000  0.32600975  0.92375803  1.0
  O  O21  1  0.50000000  0.67399025  0.07624197  1.0
  O  O22  1  0.50000000  0.82600975  0.57624197  1.0
  O  O23  1  0.50000000  0.17399025  0.42375803  1.0
  O  O24  1  0.26934669  0.00000000  0.00000000  1.0
  O  O25  1  0.73065331  0.50000000  0.50000000  1.0
  O  O26  1  0.73065331  0.00000000  0.00000000  1.0
  O  O27  1  0.26934669  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.15482030  0.44905844  1.0
  O  O29  1  0.00000000  0.84517970  0.55094156  1.0
  O  O30  1  0.00000000  0.65482030  0.05094156  1.0
  O  O31  1  0.00000000  0.34517970  0.94905844  1.0

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