NbCo3

传统材料 TRA

MP-ID: mp-1018021 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NbCo3

MP-ID

mp-1018021

Elements

Sites

Density

9.4843

g/cm³

Volume

47.22

Å³

Cell a

3.6149

Cell b

3.6142

Cell c

3.6144

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
24.63	3.6149	1.6	(1,0,0)
24.63	3.6144	1.6	(0,0,1)
24.63	3.6142	1.6	(0,1,0)
35.11	2.5559	1.3	(1,0,1)
35.11	2.5559	1.3	(1,1,0)
35.11	2.5557	1.3	(0,1,1)
43.36	2.0868	100.0	(1,1,1)
50.49	1.8074	15.6	(2,0,0)
50.50	1.8072	15.6	(0,0,2)
50.51	1.8071	15.6	(0,2,0)
74.20	1.2780	9.2	(2,0,2)
74.21	1.2779	9.2	(2,2,0)
74.21	1.2778	9.1	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.12334

eV/atom

Energy/atom

-7.99873

eV/atom

Energy above Hull

0.0172

eV/atom

Uncorrected Energy

-16.0530

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.920

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaacires aaadwnzd aaaeimls aaaetsjo aaafcnac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018021

Reference Citation

The crystal structure and related material properties of NbCo3 were obtained from the Materials Project database (MP-ID: mp-1018021, 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_NbCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61487212
_cell_length_b   3.61417625
_cell_length_c   3.61438526
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo3
_chemical_formula_sum   'Nb1 Co3'
_cell_volume   47.22116619
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  -0.00000000  0.50000000  0.50000000  1.0

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