NdMnOs2C

High-Entropy Materials HEA

MP-ID: mp-3249988 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdMnOs2C

MP-ID

mp-3249988

Elements

Sites

Density

12.2108

g/cm³

Volume

160.92

Å³

Cell a

5.8134

Cell b

5.8134

Cell c

7.4027

α Angle

90.00

β Angle

90.00

γ Angle

139.97

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
16.23	5.4623	22.8	(1,-1,0)
20.20	4.3953	6.7	(1,-1,1)
23.80	3.7392	1.6	(0,1,0)
23.80	3.7392	1.6	(1,0,0)
24.04	3.7014	4.9	(0,0,2)
26.71	3.3376	10.9	(0,1,1)
26.71	3.3376	10.9	(1,0,1)
29.14	3.0641	36.1	(1,-1,2)
33.35	2.6865	61.4	(1,-2,0)
33.35	2.6865	61.4	(2,-1,0)
34.08	2.6305	100.0	(1,0,2)
35.02	2.5623	41.0	(2,-2,1)
35.55	2.5254	11.9	(1,-2,1)
35.55	2.5254	11.9	(2,-1,1)
40.10	2.2488	45.3	(1,-1,3)
41.07	2.1976	19.4	(2,-2,2)
41.54	2.1742	11.5	(1,-2,2)
41.54	2.1742	11.5	(2,-1,2)
43.96	2.0595	56.3	(1,0,3)
45.59	1.9898	44.7	(1,1,0)
47.47	1.9152	2.7	(2,-3,0)
47.47	1.9152	2.7	(3,-2,0)
48.70	1.8696	1.4	(0,2,0)
48.70	1.8696	1.4	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.27118

eV/atom

Energy/atom

-32.27499

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2750

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.2734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7643

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029610

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

0.6403

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5096

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.842

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249988

Reference Citation

The crystal structure and related material properties of NdMnOs2C were obtained from the Materials Project database (MP-ID: mp-3249988, 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_NdMnOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81338478
_cell_length_b   5.81338610
_cell_length_c   7.40272605
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.96870572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMnOs2C
_chemical_formula_sum   'Nd2 Mn2 Os4 C2'
_cell_volume   160.91626621
_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  0.54207700  0.45792300  0.25000000  1.0
  Nd  Nd1  1  0.45792300  0.54207700  0.75000000  1.0
  Mn  Mn2  1  0.26912786  0.73087214  0.25000000  1.0
  Mn  Mn3  1  0.73087214  0.26912786  0.75000000  1.0
  Os  Os4  1  0.83110557  0.16889443  0.05926771  1.0
  Os  Os5  1  0.16889443  0.83110557  0.94073229  1.0
  Os  Os6  1  0.16889443  0.83110557  0.55926771  1.0
  Os  Os7  1  0.83110557  0.16889443  0.44073229  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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