NbCo3

传统材料 TRA

MP-ID: mp-977426 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbCo3

MP-ID

mp-977426

Elements

Sites

Density

9.5010

g/cm³

Volume

94.28

Å³

Cell a

5.1416

Cell b

5.1415

Cell c

4.1179

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
29.55	3.0233	8.1	(1,0,-1,1)
29.55	3.0232	8.1	(1,-1,0,1)
29.55	3.0232	8.1	(0,1,-1,1)
34.90	2.5708	2.4	(2,-1,-1,0)
34.90	2.5708	2.4	(1,1,-2,0)
34.90	2.5708	2.4	(1,-2,1,0)
40.52	2.2264	25.0	(2,0,-2,0)
40.52	2.2264	25.0	(2,-2,0,0)
40.52	2.2264	25.0	(0,2,-2,0)
43.98	2.0590	79.9	(0,0,0,2)
46.36	1.9585	100.0	(2,0,-2,1)
46.36	1.9585	100.0	(2,-2,0,1)
46.36	1.9585	50.0	(0,2,-2,-1)
46.36	1.9585	50.0	(0,2,-2,1)
57.33	1.6071	1.3	(1,1,-2,2)
57.33	1.6071	1.3	(1,-2,1,2)
61.33	1.5116	13.6	(2,0,-2,2)
61.33	1.5116	13.6	(2,-2,0,2)
61.33	1.5116	13.6	(0,2,-2,2)
67.02	1.3963	1.0	(3,0,-3,1)
67.02	1.3963	1.0	(3,-3,0,1)
67.02	1.3963	1.0	(0,3,-3,1)
73.70	1.2854	14.7	(4,-2,-2,0)
73.70	1.2854	14.7	(2,2,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.14050

eV/atom

Energy/atom

-8.01589

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0701

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

0.8009

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0012

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

0.931

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (2)

aaadvsle aaaekwjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977426

Reference Citation

The crystal structure and related material properties of NbCo3 were obtained from the Materials Project database (MP-ID: mp-977426, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NbCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14162961
_cell_length_b   5.14153304
_cell_length_c   4.11789191
_cell_angle_alpha   90.00000051
_cell_angle_beta   90.00000036
_cell_angle_gamma   119.99945781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo3
_chemical_formula_sum   'Nb2 Co6'
_cell_volume   94.27604740
_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  0.66666507  0.33332962  0.24999960  1.0
  Nb  Nb1  1  0.33335080  0.66667763  0.74999936  1.0
  Co  Co2  1  0.31388958  0.15694870  0.74999949  1.0
  Co  Co3  1  0.84305355  0.68610605  0.74999950  1.0
  Co  Co4  1  0.15693319  0.84304885  0.24999952  1.0
  Co  Co5  1  0.68611341  0.84305470  0.24999952  1.0
  Co  Co6  1  0.15693802  0.31389179  0.24999951  1.0
  Co  Co7  1  0.84306038  0.15694665  0.74999949  1.0

Get direct link