VCoB3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10057 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

VCoB3

MP-ID

mp-10057

Elements

Sites

Density

6.1240

g/cm³

Volume

77.17

Å³

Cell a

2.9658

Cell b

2.9927

Cell c

8.8231

α Angle

99.76

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
10.17	8.6953	34.4	(0,0,1)
30.31	2.9493	33.1	(0,1,0)
30.85	2.8984	5.2	(0,0,3)
33.70	2.6592	6.7	(0,1,1)
33.70	2.6592	6.7	(0,1,-2)
36.68	2.4500	83.7	(1,0,2)
39.73	2.2685	1.7	(0,1,2)
39.73	2.2685	1.7	(0,1,-3)
41.54	2.1738	21.7	(0,0,4)
43.26	2.0913	17.0	(1,1,0)
43.67	2.0729	9.7	(1,0,3)
45.83	1.9799	100.0	(1,1,1)
47.57	1.9115	28.7	(0,1,3)
47.57	1.9115	28.7	(0,1,-4)
50.66	1.8018	7.3	(1,1,2)
52.63	1.7391	6.1	(0,0,5)
57.35	1.6067	3.8	(1,1,3)
57.35	1.6067	3.8	(1,1,-4)
61.85	1.5002	13.9	(1,0,5)
62.02	1.4963	16.5	(0,2,-1)
62.65	1.4829	16.0	(2,0,0)
65.56	1.4240	1.1	(1,1,4)
65.56	1.4240	1.1	(1,1,-5)
71.17	1.3249	5.3	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.61055

eV/atom

Energy/atom

-7.86165

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4662

eV/atom

Volume/atom

7.72

Å³

c/a Ratio

2.9750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

296.493

GPa

G_VRH

203.341

GPa

Young's Modulus E

496.516

GPa

Poisson Ratio ν

0.221

Pugh Ratio K/G

1.458

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.075

Lame λ

160.932

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3301

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1604

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmnxs aaadrfmk aaaemehr aaaeumof aaafxiag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10057

Reference Citation

The crystal structure and related material properties of VCoB3 were obtained from the Materials Project database (MP-ID: mp-10057, 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_VCoB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96576088
_cell_length_b   2.99265272
_cell_length_c   8.82309028
_cell_angle_alpha   99.76409259
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCoB3
_chemical_formula_sum   'V2 Co2 B6'
_cell_volume   77.17491168
_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  0.25000000  0.07464660  0.14929519  1.0
  V  V1  1  0.75000000  0.92535340  0.85070481  1.0
  Co  Co2  1  0.25000000  0.79589518  0.59179235  1.0
  Co  Co3  1  0.75000000  0.20410482  0.40820765  1.0
  B  B4  1  0.25000000  0.37514550  0.75029200  1.0
  B  B5  1  0.75000000  0.62485450  0.24970800  1.0
  B  B6  1  0.25000000  0.47492631  0.94985163  1.0
  B  B7  1  0.75000000  0.52507369  0.05014837  1.0
  B  B8  1  0.75000000  0.32034167  0.64068435  1.0
  B  B9  1  0.25000000  0.67965833  0.35931565  1.0

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