NdMnSi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9527 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdMnSi2

MP-ID

mp-9527

Elements

Sites

Density

5.9370

g/cm³

Volume

142.84

Å³

Cell a

9.0757

Cell b

9.0757

Cell c

3.9748

α Angle

90.00

β Angle

90.00

γ Angle

154.13

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
20.08	4.4227	12.1	(2,-2,0)
22.45	3.9597	19.9	(1,0,0)
22.45	3.9597	19.9	(0,1,0)
24.55	3.6255	29.9	(1,-1,-1)
24.55	3.6255	29.9	(1,-1,1)
26.64	3.3456	3.9	(2,-1,0)
26.64	3.3456	3.9	(1,-2,0)
30.23	2.9563	13.6	(2,-2,-1)
30.23	2.9563	13.6	(2,-2,1)
30.31	2.9485	33.0	(3,-3,0)
31.90	2.8052	5.7	(1,0,-1)
31.90	2.8052	17.0	(1,0,1)
33.59	2.6682	41.6	(3,-2,0)
33.59	2.6682	41.6	(2,-3,0)
35.06	2.5596	100.0	(2,-1,1)
35.06	2.5596	100.0	(1,-2,1)
38.00	2.3681	15.0	(3,-3,-1)
38.00	2.3681	15.0	(3,-3,1)
40.73	2.2153	2.1	(3,-2,-1)
40.73	2.2153	4.3	(3,-2,1)
40.73	2.2153	2.1	(2,-3,1)
40.81	2.2114	4.3	(4,-4,0)
42.11	2.1460	1.3	(4,-3,0)
42.11	2.1460	1.3	(3,-4,0)

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Energy Properties

Formation Energy/atom

-0.65764

eV/atom

Energy/atom

-16.06986

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0699

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

0.4380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3119

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030190

μB/Å³

Elastic Properties

K_VRH

106.828

GPa

G_VRH

74.200

GPa

Young's Modulus E

180.752

GPa

Poisson Ratio ν

0.218

Pugh Ratio K/G

1.440

Vickers Hardness Est.

13.219

GPa

Ductility

Ductile

Anisotropy

0.368

Lame λ

57.361

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3566

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.731%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3131

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3680

Homogeneous Poisson ν

0.2180

Debye Temperature

445.3

Sound Velocity

3,910.5

m/s

Homogeneity

0.2180

Related Tasks

Related computation task IDs (5)

aaadmnku aaaeumzg aaaezzwt aaafbyms aaafzyxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9527

Reference Citation

The crystal structure and related material properties of NdMnSi2 were obtained from the Materials Project database (MP-ID: mp-9527, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NdMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07565318
_cell_length_b   9.07565119
_cell_length_c   3.97475582
_cell_angle_alpha   89.99998330
_cell_angle_beta   90.00001759
_cell_angle_gamma   154.13191871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMnSi2
_chemical_formula_sum   'Nd2 Mn2 Si4'
_cell_volume   142.84069032
_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  0.10067751  0.89932230  0.24999992  1.0
  Nd  Nd1  1  0.89932940  0.10067054  0.75000007  1.0
  Mn  Mn2  1  0.24984431  0.75015559  0.75000018  1.0
  Mn  Mn3  1  0.75014682  0.24985260  0.24999978  1.0
  Si  Si4  1  0.32388586  0.67611411  0.24999997  1.0
  Si  Si5  1  0.67610624  0.32389397  0.75000006  1.0
  Si  Si6  1  0.53604477  0.46395515  0.75000000  1.0
  Si  Si7  1  0.46396409  0.53603574  0.25000001  1.0

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