NdMn2SiC

High-Entropy Materials HEA

MP-ID: mp-3249933 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdMn2SiC

MP-ID

mp-3249933

Elements

Sites

Density

6.5724

g/cm³

Volume

148.67

Å³

Cell a

5.7510

Cell b

5.7510

Cell c

7.1246

α Angle

90.00

β Angle

90.00

γ Angle

140.88

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
16.36	5.4191	9.0	(1,-1,0)
20.59	4.3132	6.2	(1,-1,1)
24.53	3.6285	18.2	(1,0,0)
25.00	3.5623	10.3	(0,0,2)
27.59	3.2333	11.9	(1,0,1)
30.02	2.9767	31.5	(1,-1,2)
33.06	2.7096	1.4	(2,-2,0)
34.03	2.6347	52.1	(2,-1,0)
35.31	2.5420	100.0	(1,0,2)
35.44	2.5326	43.1	(2,-2,1)
36.36	2.4711	45.7	(2,-1,1)
41.52	2.1752	21.6	(1,-1,3)
41.89	2.1566	11.0	(2,-2,2)
45.66	1.9871	7.0	(1,0,3)
47.21	1.9253	25.0	(1,1,0)
49.95	1.8258	7.3	(3,-2,1)
50.29	1.8142	1.2	(2,0,0)
50.53	1.8064	1.3	(3,-3,0)
51.15	1.7860	1.6	(2,-2,3)
51.29	1.7812	8.1	(0,0,4)
51.83	1.7640	16.8	(2,-1,3)
52.02	1.7581	1.3	(2,0,1)
52.24	1.7510	6.9	(3,-3,1)
54.15	1.6938	2.9	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.45822

eV/atom

Energy/atom

-15.95936

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9594

eV/atom

Volume/atom

14.87

Å³

c/a Ratio

1.2389

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1629

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.054910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.4200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4720

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.925

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249933

Reference Citation

The crystal structure and related material properties of NdMn2SiC were obtained from the Materials Project database (MP-ID: mp-3249933, 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_NdMn2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75094910
_cell_length_b   5.75094873
_cell_length_c   7.12458176
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.88123066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMn2SiC
_chemical_formula_sum   'Nd2 Mn4 Si2 C2'
_cell_volume   148.66870911
_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  0.54545485  0.45454515  0.25000000  1.0
  Nd  Nd1  1  0.45454515  0.54545485  0.75000000  1.0
  Mn  Mn2  1  0.83270887  0.16729113  0.06047185  1.0
  Mn  Mn3  1  0.16729113  0.83270887  0.93952815  1.0
  Mn  Mn4  1  0.16729113  0.83270887  0.56047185  1.0
  Mn  Mn5  1  0.83270887  0.16729113  0.43952815  1.0
  Si  Si6  1  0.26745476  0.73254524  0.25000000  1.0
  Si  Si7  1  0.73254524  0.26745476  0.75000000  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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