NdCoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069204 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

NdCoSi3

MP-ID

mp-1069204

Elements

Sites

Density

5.8870

g/cm³

Volume

81.08

Å³

Cell a

5.6024

Cell b

5.6024

Cell c

5.6024

α Angle

136.91

β Angle

136.91

γ Angle

62.58

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
18.53	4.7875	19.7	(1,1,-1)
23.53	3.7808	59.0	(1,0,-1)
30.73	2.9099	56.8	(1,-1,0)
35.60	2.5220	100.0	(2,1,-2)
36.12	2.4866	89.7	(2,0,-1)
37.57	2.3937	13.3	(2,2,-2)
44.01	2.0576	56.1	(1,-1,1)
48.13	1.8904	7.5	(2,0,-2)
49.29	1.8486	7.4	(3,1,-2)
50.50	1.8073	15.9	(2,-1,-1)
52.72	1.7362	22.7	(3,2,-3)
57.77	1.5958	2.4	(3,3,-3)
57.83	1.5943	47.8	(3,0,-2)
59.22	1.5604	14.1	(3,1,-3)
63.99	1.4550	17.9	(2,-2,0)
66.87	1.3992	19.6	(3,3,-4)
67.25	1.3921	2.8	(3,-1,-1)
69.19	1.3579	3.1	(2,-1,-2)
71.04	1.3269	18.5	(4,1,-3)
72.66	1.3013	9.1	(2,-2,1)
72.87	1.2980	5.2	(4,3,-4)
75.37	1.2610	4.1	(4,2,-4)
75.43	1.2603	10.7	(3,0,-3)
75.74	1.2558	20.7	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.61359

eV/atom

Energy/atom

-14.40829

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4083

eV/atom

Volume/atom

16.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3411

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3021

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaacivsp aaadtakq aaaemubp aaaeukgj aaafwxtz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069204

Reference Citation

The crystal structure and related material properties of NdCoSi3 were obtained from the Materials Project database (MP-ID: mp-1069204, 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_NdCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60244072
_cell_length_b   5.60244072
_cell_length_c   5.60244072
_cell_angle_alpha   136.90541843
_cell_angle_beta   136.90541843
_cell_angle_gamma   62.58360701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoSi3
_chemical_formula_sum   'Nd1 Co1 Si3'
_cell_volume   81.07545129
_cell_formula_units_Z   1
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  0.00438066  0.00438066  0.00000000  1.0
  Co  Co1  1  0.66168274  0.66168274  0.00000000  1.0
  Si  Si2  1  0.42685588  0.42685588  0.00000000  1.0
  Si  Si3  1  0.26104036  0.76104036  0.50000000  1.0
  Si  Si4  1  0.76104036  0.26104036  0.50000000  1.0

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