NbCo2

传统材料 TRA

MP-ID: mp-1101983 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbCo2

MP-ID

mp-1101983

Elements

Sites

Density

9.1057

g/cm³

Volume

153.75

Å³

Cell a

4.7815

Cell b

4.7815

Cell c

7.7651

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

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 23)

2θ	d (Å)	I	hkl
31.59	2.8323	4.9	(1,0,-1,2)
37.62	2.3908	53.5	(2,-1,-1,0)
41.13	2.1949	100.0	(1,0,-1,3)
43.72	2.0705	15.1	(2,0,-2,0)
44.50	2.0358	78.5	(1,1,-2,2)
44.50	2.0358	39.2	(2,-1,-1,2)
45.33	2.0006	86.2	(2,0,-2,1)
46.80	1.9413	14.7	(0,0,0,4)
49.92	1.8269	9.6	(2,0,-2,2)
52.03	1.7577	9.6	(1,0,-1,4)
64.03	1.4541	5.5	(1,0,-1,5)
64.16	1.4516	2.0	(3,-1,-2,2)
67.91	1.3803	9.0	(3,0,-3,0)
70.28	1.3393	36.6	(3,-1,-2,3)
72.71	1.3006	25.2	(3,0,-3,2)
73.12	1.2942	4.5	(0,0,0,6)
76.71	1.2424	10.5	(0,2,-2,5)
76.71	1.2424	21.0	(2,0,-2,5)
77.23	1.2353	3.6	(1,0,-1,6)
78.50	1.2184	6.1	(3,-1,-2,4)
80.32	1.1954	27.5	(4,-2,-2,0)
88.74	1.1024	5.1	(3,-1,-2,5)
89.25	1.0974	11.2	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.12632

eV/atom

Energy/atom

-8.24903

eV/atom

Energy above Hull

0.0202

eV/atom

Uncorrected Energy

-8.2490

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

1.6240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9511

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.899

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (2)

aaaeiunq aaaezlsk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101983

Reference Citation

The crystal structure and related material properties of NbCo2 were obtained from the Materials Project database (MP-ID: mp-1101983, 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_NbCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78153400
_cell_length_b   4.78153408
_cell_length_c   7.76508400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999948
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2
_chemical_formula_sum   'Nb4 Co8'
_cell_volume   153.74864446
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.43590900  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.56409100  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.93590900  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.06409100  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co6  1  0.83128600  0.16871400  0.25000000  1.0
  Co  Co7  1  0.83128600  0.66257200  0.25000000  1.0
  Co  Co8  1  0.33742800  0.16871400  0.25000000  1.0
  Co  Co9  1  0.16871400  0.83128600  0.75000000  1.0
  Co  Co10  1  0.16871400  0.33742800  0.75000000  1.0
  Co  Co11  1  0.66257200  0.83128600  0.75000000  1.0

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