VCo3

传统材料 TRA

MP-ID: mp-1095057 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

VCo3

MP-ID

mp-1095057

Elements

Sites

Density

8.9952

g/cm³

Volume

84.08

Å³

Cell a

3.9782

Cell b

4.9402

Cell c

4.9403

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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 19)

2θ	d (Å)	I	hkl
20.76	4.2784	1.4	(0,1,-1,-1)
20.76	4.2784	1.3	(0,0,0,1)
20.76	4.2783	1.3	(0,1,-1,0)
42.25	2.1392	25.3	(0,2,-2,-2)
42.25	2.1392	25.3	(0,0,0,2)
42.25	2.1392	25.3	(0,2,-2,0)
45.61	1.9891	80.2	(2,0,-2,0)
48.31	1.8841	100.0	(1,2,-3,-2)
48.31	1.8841	100.0	(1,0,-1,2)
48.31	1.8841	100.0	(1,2,-3,0)
63.91	1.4567	13.3	(2,2,-4,-2)
63.91	1.4567	13.3	(2,0,-2,2)
63.91	1.4567	13.3	(2,2,-4,0)
77.25	1.2351	14.5	(0,2,-2,-4)
77.25	1.2351	14.5	(0,4,-4,-2)
77.25	1.2351	14.5	(0,2,-2,2)
86.31	1.1271	16.3	(3,2,-5,-2)
86.31	1.1271	16.3	(3,0,-3,2)
86.31	1.1271	16.3	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

0.01966

eV/atom

Energy/atom

-13.42841

eV/atom

Energy above Hull

0.0942

eV/atom

Uncorrected Energy

-13.4284

eV/atom

Volume/atom

10.51

Å³

c/a Ratio

1.2418

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0035

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000040

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

0.824

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadooqj aaadwdhl aaaekzlc aaaesodw aaafbjfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095057

Reference Citation

The crystal structure and related material properties of VCo3 were obtained from the Materials Project database (MP-ID: mp-1095057, 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_VCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97818733
_cell_length_b   4.94024200
_cell_length_c   4.94027524
_cell_angle_alpha   120.00080043
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCo3
_chemical_formula_sum   'V2 Co6'
_cell_volume   84.08368331
_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
  V  V0  1  0.75000000  0.66668611  0.33332895  1.0
  V  V1  1  0.25000000  0.33331289  0.66667005  1.0
  Co  Co2  1  0.75000000  0.16303192  0.32600235  1.0
  Co  Co3  1  0.75000000  0.16297750  0.83698000  1.0
  Co  Co4  1  0.75000000  0.67399250  0.83700691  1.0
  Co  Co5  1  0.25000000  0.83697008  0.67399865  1.0
  Co  Co6  1  0.25000000  0.83702150  0.16301800  1.0
  Co  Co7  1  0.25000000  0.32600650  0.16299409  1.0

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