NdCoC2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8761 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

NdCoC2

MP-ID

mp-8761

Elements

Sites

Density

7.3020

g/cm³

Volume

103.33

Å³

Cell a

3.7884

Cell b

3.7884

Cell c

7.3578

α Angle

81.63

β Angle

81.63

γ Angle

90.05

Space Group

Point Group

Crystal System

Monoclinic

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
23.75	3.7471	36.0	(1,0,0)
24.73	3.6000	36.6	(0,0,2)
25.12	3.5445	8.8	(1,0,1)
28.43	3.1399	27.6	(1,0,-1)
31.83	2.8111	100.0	(1,0,2)
33.43	2.6801	28.9	(1,-1,0)
34.22	2.6201	67.1	(1,1,0)
35.75	2.5117	63.3	(1,-1,1)
37.09	2.4238	89.8	(1,0,-2)
38.09	2.3626	32.0	(1,1,2)
41.59	2.1715	19.3	(1,0,3)
42.03	2.1498	9.8	(1,-1,2)
46.90	1.9371	5.7	(1,1,-2)
47.93	1.8980	8.0	(1,0,-3)
48.36	1.8820	37.5	(2,0,1)
48.60	1.8735	20.7	(2,0,0)
50.72	1.8000	16.2	(0,0,4)
51.09	1.7879	6.3	(1,-1,3)
51.57	1.7723	8.7	(2,0,2)
52.23	1.7514	11.6	(2,0,-1)
53.10	1.7247	23.0	(1,0,4)
54.19	1.6925	1.3	(2,1,1)
54.94	1.6712	10.0	(2,-1,1)
55.32	1.6608	10.5	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.31772

eV/atom

Energy/atom

-15.95440

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9544

eV/atom

Volume/atom

12.92

Å³

c/a Ratio

1.9422

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

K_VRH

161.032

GPa

G_VRH

81.561

GPa

Young's Modulus E

209.340

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.974

Vickers Hardness Est.

8.847

GPa

Ductility

Brittle

Anisotropy

0.278

Lame λ

106.658

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 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

0.3236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.272%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5821

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-71.524

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

C · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2780

Homogeneous Poisson ν

0.2830

Debye Temperature

472.6

Sound Velocity

3,725.3

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaadmojv aaaemmcd aaaeuqtx aaaezwam aaafxgzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8761

Reference Citation

The crystal structure and related material properties of NdCoC2 were obtained from the Materials Project database (MP-ID: mp-8761, 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_NdCoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78838703
_cell_length_b   3.78838703
_cell_length_c   7.35775873
_cell_angle_alpha   81.63015704
_cell_angle_beta   81.63015704
_cell_angle_gamma   90.05412926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoC2
_chemical_formula_sum   'Nd2 Co2 C4'
_cell_volume   103.33377087
_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  0.06990998  0.92352009  0.45097377  1.0
  Nd  Nd1  1  0.92352009  0.06990998  0.95097377  1.0
  Co  Co2  1  0.62499003  0.48289532  0.25764683  1.0
  Co  Co3  1  0.48289532  0.62499003  0.75764683  1.0
  C  C4  1  0.40372729  0.55513425  0.02550624  1.0
  C  C5  1  0.55513425  0.40372729  0.52550524  1.0
  C  C6  1  0.50641043  0.14541261  0.67887416  1.0
  C  C7  1  0.14541261  0.50641043  0.17887416  1.0

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