NbCo2

Traditional Materials TRA

MP-ID: mp-670 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

NbCo2

MP-ID

mp-670

Elements

Sites

Density

8.9376

g/cm³

Volume

78.32

Å³

Cell a

4.8024

Cell b

4.8025

Cell c

4.8025

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
37.45	2.4012	44.2	(1,1,2)
37.45	2.4012	44.2	(0,1,-1)
37.45	2.4012	44.2	(1,2,1)
37.45	2.4012	44.2	(1,0,-1)
37.45	2.4012	44.2	(2,1,1)
37.45	2.4012	44.2	(1,-1,0)
44.23	2.0478	100.0	(1,2,2)
44.23	2.0478	50.0	(0,1,2)
44.23	2.0478	50.0	(1,1,-1)
44.23	2.0478	50.0	(2,1,2)
44.23	2.0478	50.0	(1,2,0)
44.23	2.0478	50.0	(2,2,1)
44.23	2.0478	50.0	(0,2,1)
44.23	2.0478	50.0	(1,-1,1)
44.23	2.0478	50.0	(2,1,0)
44.23	2.0478	50.0	(1,-1,-1)
44.23	2.0478	50.0	(2,0,1)
46.31	1.9606	39.5	(0,0,2)
46.31	1.9606	39.5	(2,2,2)
46.31	1.9606	39.5	(0,2,0)
46.31	1.9606	39.5	(2,0,0)
54.01	1.6979	1.1	(0,2,2)
54.01	1.6979	1.1	(2,2,0)
54.01	1.6979	1.1	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.12761

eV/atom

Energy/atom

-8.25033

eV/atom

Energy above Hull

0.0189

eV/atom

Uncorrected Energy

-17.1246

eV/atom

Volume/atom

13.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6305

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.084660

μB/Å³

Elastic Properties

K_VRH

0.000

GPa

G_VRH

0.000

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

1.706

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-14,575.971

Lame λ

0.000

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.900

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (5)

aaadmtsn aaadsava aaaekxjm aaaeunnj aaafcbab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-670

Reference Citation

The crystal structure and related material properties of NbCo2 were obtained from the Materials Project database (MP-ID: mp-670, 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_NbCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80243619
_cell_length_b   4.80244564
_cell_length_c   4.80245517
_cell_angle_alpha   59.99995459
_cell_angle_beta   59.99993659
_cell_angle_gamma   59.99984329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2
_chemical_formula_sum   'Nb2 Co4'
_cell_volume   78.31978939
_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
  Nb  Nb0  1  0.87499617  0.87499982  0.87500318  1.0
  Nb  Nb1  1  0.12500383  0.12500018  0.12499682  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0

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