Nb6VCo6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293940 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nb6VCo6

MP-ID

mp-3293940

Elements

Sites

Density

8.8910

g/cm³

Volume

179.67

Å³

Cell a

9.0442

Cell b

9.0442

Cell c

9.0442

α Angle

31.53

β Angle

31.53

γ Angle

31.53

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
21.16	4.1997	1.7	(1,0,0)
25.08	3.5512	1.8	(2,1,1)
34.94	2.5682	9.2	(3,3,2)
36.56	2.4576	86.9	(1,0,-1)
38.09	2.3627	3.2	(2,0,1)
38.09	2.3627	1.6	(2,1,0)
40.95	2.2040	48.2	(4,3,3)
40.95	2.2040	24.1	(3,3,4)
42.09	2.1469	18.8	(4,4,4)
42.38	2.1329	100.0	(3,2,1)
42.63	2.1211	15.6	(1,-1,1)
42.63	2.1211	31.3	(1,1,-1)
43.08	2.0999	2.7	(0,2,0)
43.08	2.0999	5.4	(2,0,0)
44.14	2.0519	55.1	(4,4,3)
44.85	2.0208	9.2	(2,0,2)
44.85	2.0208	18.5	(2,2,0)
46.15	1.9671	13.6	(1,3,1)
46.15	1.9671	27.2	(3,1,1)
48.84	1.8646	8.2	(4,2,3)
48.84	1.8646	8.2	(4,3,2)
49.47	1.8424	9.8	(3,1,3)
49.47	1.8424	4.9	(3,3,1)
50.82	1.7966	1.6	(5,4,4)

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Energy Properties

Formation Energy/atom

-0.08946

eV/atom

Energy/atom

-18.69711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6971

eV/atom

Volume/atom

13.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0100

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.462

Element Family

4d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

0.7283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1377

smaller = more stable mixing

VEC

6.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293940

Reference Citation

The crystal structure and related material properties of Nb6VCo6 were obtained from the Materials Project database (MP-ID: mp-3293940, 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

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Raw CIF Data

# generated using pymatgen
data_Nb6VCo6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04416897
_cell_length_b   9.04416960
_cell_length_c   9.04416897
_cell_angle_alpha   31.53445516
_cell_angle_beta   31.53445183
_cell_angle_gamma   31.53445603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6VCo6
_chemical_formula_sum   'Nb6 V1 Co6'
_cell_volume   179.66616432
_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  0.83353064  0.83353064  0.83353064  1.0
  Nb  Nb1  1  0.16646936  0.16646936  0.16646936  1.0
  Nb  Nb2  1  0.65343696  0.65343696  0.65343696  1.0
  Nb  Nb3  1  0.34656304  0.34656304  0.34656304  1.0
  Nb  Nb4  1  0.54993506  0.54993506  0.54993506  1.0
  Nb  Nb5  1  0.45006494  0.45006494  0.45006494  1.0
  V  V6  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co7  1  0.90702223  0.41141731  0.90702223  1.0
  Co  Co8  1  0.90702223  0.90702223  0.41141731  1.0
  Co  Co9  1  0.41141731  0.90702223  0.90702223  1.0
  Co  Co10  1  0.09297777  0.58858269  0.09297777  1.0
  Co  Co11  1  0.09297777  0.09297777  0.58858269  1.0
  Co  Co12  1  0.58858269  0.09297777  0.09297777  1.0

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