NdNiOs2C

High-Entropy Materials HEA

MP-ID: mp-3250508 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdNiOs2C

MP-ID

mp-3250508

Elements

Sites

Density

12.8244

g/cm³

Volume

154.19

Å³

Cell a

5.5744

Cell b

5.5744

Cell c

7.4881

α Angle

90.00

β Angle

90.00

γ Angle

138.50

Space Group

Cmcm

Point Group

mmm

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
17.01	5.2128	29.7	(1,-1,0)
20.76	4.2782	5.9	(1,-1,1)
23.77	3.7441	3.1	(0,0,2)
24.09	3.6939	1.1	(1,0,0)
26.91	3.3128	15.0	(1,0,1)
29.37	3.0410	35.1	(1,-1,2)
34.10	2.6295	77.2	(1,0,2)
34.37	2.6092	100.0	(2,-1,0)
34.41	2.6064	1.0	(2,-2,0)
36.47	2.4639	13.5	(2,-1,1)
36.50	2.4615	30.3	(2,-2,1)
40.05	2.2513	33.4	(1,-1,3)
42.22	2.1407	14.3	(2,-1,2)
42.25	2.1391	12.6	(2,-2,2)
43.77	2.0681	57.2	(1,0,3)
45.95	1.9751	38.4	(1,1,0)
48.64	1.8720	5.1	(0,0,4)
49.34	1.8470	2.0	(2,0,0)
49.34	1.8470	2.0	(0,2,0)
49.43	1.8440	7.1	(3,-2,0)
50.61	1.8036	15.5	(2,-1,3)
50.64	1.8027	6.2	(2,-2,3)
50.92	1.7932	1.1	(2,0,1)
52.68	1.7376	8.2	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.27255

eV/atom

Energy/atom

-31.73603

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7360

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

1.3433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.211%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4754

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.784

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcylo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250508

Reference Citation

The crystal structure and related material properties of NdNiOs2C were obtained from the Materials Project database (MP-ID: mp-3250508, 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_NdNiOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57439476
_cell_length_b   5.57439442
_cell_length_c   7.48809002
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.49730381
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNiOs2C
_chemical_formula_sum   'Nd2 Ni2 Os4 C2'
_cell_volume   154.18926634
_cell_formula_units_Z   2
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  0.53570396  0.46429604  0.25000000  1.0
  Nd  Nd1  1  0.46429604  0.53570396  0.75000000  1.0
  Ni  Ni2  1  0.26396858  0.73603142  0.25000000  1.0
  Ni  Ni3  1  0.73603142  0.26396858  0.75000000  1.0
  Os  Os4  1  0.82308635  0.17691365  0.06055737  1.0
  Os  Os5  1  0.17691365  0.82308635  0.93944263  1.0
  Os  Os6  1  0.17691365  0.82308635  0.56055737  1.0
  Os  Os7  1  0.82308635  0.17691365  0.43944263  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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