NdFeOs2C

High-Entropy Materials HEA

MP-ID: mp-3246557 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdFeOs2C

MP-ID

mp-3246557

Elements

Sites

Density

12.4118

g/cm³

Volume

158.55

Å³

Cell a

5.7912

Cell b

5.7912

Cell c

7.3265

α Angle

90.00

β Angle

90.00

γ Angle

139.81

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
16.30	5.4387	40.9	(1,-1,0)
20.34	4.3670	12.1	(1,-1,1)
23.81	3.7369	2.3	(0,1,0)
23.81	3.7369	2.3	(1,0,0)
24.30	3.6633	7.3	(0,0,2)
26.78	3.3289	17.0	(0,1,1)
26.78	3.3289	17.0	(1,0,1)
29.40	3.0383	58.8	(1,-1,2)
33.44	2.6800	100.0	(1,-2,0)
33.44	2.6800	100.0	(2,-1,0)
34.28	2.6160	81.7	(0,1,2)
34.28	2.6160	81.7	(1,0,2)
35.20	2.5494	69.7	(2,-2,1)
35.67	2.5169	19.2	(1,-2,1)
35.67	2.5169	19.2	(2,-1,1)
40.49	2.2279	71.2	(1,-1,3)
41.35	2.1835	30.9	(2,-2,2)
41.76	2.1630	19.2	(1,-2,2)
41.76	2.1630	19.2	(2,-1,2)
44.31	2.0443	94.2	(1,0,3)
45.60	1.9895	75.0	(1,1,0)
47.64	1.9088	4.5	(2,-3,0)
47.64	1.9088	4.5	(3,-2,0)
48.74	1.8684	2.6	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.21207

eV/atom

Energy/atom

-32.16188

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1619

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

1.2651

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.3152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033520

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

0.6837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4795

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcspp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246557

Reference Citation

The crystal structure and related material properties of NdFeOs2C were obtained from the Materials Project database (MP-ID: mp-3246557, 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_NdFeOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79115767
_cell_length_b   5.79115918
_cell_length_c   7.32652827
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.81375310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeOs2C
_chemical_formula_sum   'Nd2 Fe2 Os4 C2'
_cell_volume   158.55265188
_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  0.54160479  0.45839521  0.25000000  1.0
  Nd  Nd1  1  0.45839521  0.54160479  0.75000000  1.0
  Fe  Fe2  1  0.27147535  0.72852465  0.25000000  1.0
  Fe  Fe3  1  0.72852465  0.27147535  0.75000000  1.0
  Os  Os4  1  0.83026551  0.16973449  0.05938095  1.0
  Os  Os5  1  0.16973449  0.83026551  0.94061905  1.0
  Os  Os6  1  0.16973449  0.83026551  0.55938095  1.0
  Os  Os7  1  0.83026551  0.16973449  0.44061905  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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