Nd4MoOsRu6

High-Entropy Materials HEA

MP-ID: mp-3247819 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd4MoOsRu6

MP-ID

mp-3247819

Elements

Sites

Density

10.8093

g/cm³

Volume

225.76

Å³

Cell a

5.1498

Cell b

5.1498

Cell c

9.2945

α Angle

90.00

β Angle

90.00

γ Angle

113.67

Space Group

Amm2

Point Group

mm2

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
9.52	9.2945	8.3	(0,0,1)
18.81	4.7165	3.9	(1,0,0)
19.10	4.6472	2.2	(0,0,2)
20.60	4.3110	1.1	(1,-1,0)
21.12	4.2060	2.4	(1,0,1)
22.74	3.9108	2.0	(1,-1,1)
26.93	3.3103	7.6	(1,0,2)
28.24	3.1605	1.4	(1,-1,2)
31.76	2.8171	26.0	(1,1,0)
34.64	2.5895	100.0	(1,0,3)
35.05	2.5602	24.1	(2,-1,0)
35.69	2.5159	31.9	(1,-1,3)
36.40	2.4682	1.3	(2,-1,1)
37.33	2.4091	41.1	(1,1,2)
38.16	2.3583	11.2	(2,0,0)
38.75	2.3236	25.7	(0,0,4)
39.42	2.2858	92.2	(2,0,1)
40.22	2.2424	97.6	(2,-1,2)
41.91	2.1555	7.8	(2,-2,0)
43.01	2.1030	5.5	(0,2,2)
43.01	2.1030	5.5	(2,0,2)
43.08	2.0998	28.8	(2,-2,1)
43.41	2.0844	15.1	(1,0,4)
44.28	2.0454	3.5	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.17403

eV/atom

Energy/atom

-29.28040

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2804

eV/atom

Volume/atom

18.81

Å³

c/a Ratio

1.8048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.8078

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4974

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.127

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcumd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247819

Reference Citation

The crystal structure and related material properties of Nd4MoOsRu6 were obtained from the Materials Project database (MP-ID: mp-3247819, 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_Nd4MoOsRu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14982924
_cell_length_b   5.14982976
_cell_length_c   9.29447330
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.67221732
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4MoOsRu6
_chemical_formula_sum   'Nd4 Mo1 Os1 Ru6'
_cell_volume   225.75549954
_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  0.33609145  0.66390855  0.43185951  1.0
  Nd  Nd1  1  0.66940210  0.33059790  0.56351538  1.0
  Nd  Nd2  1  0.66940210  0.33059790  0.93648462  1.0
  Nd  Nd3  1  0.33609145  0.66390855  0.06814049  1.0
  Mo  Mo4  1  0.15529664  0.84470336  0.75000000  1.0
  Os  Os5  1  0.83243536  0.16756464  0.25000000  1.0
  Ru  Ru6  1  0.00439950  0.99560050  0.49920197  1.0
  Ru  Ru7  1  0.00439950  0.99560050  0.00079803  1.0
  Ru  Ru8  1  0.84034736  0.66243602  0.25000000  1.0
  Ru  Ru9  1  0.33756398  0.15965264  0.25000000  1.0
  Ru  Ru10  1  0.16445085  0.34988228  0.75000000  1.0
  Ru  Ru11  1  0.65011772  0.83554915  0.75000000  1.0

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