V2AsC

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10046 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

V2AsC

MP-ID

mp-10046

Elements

Sites

Density

6.6351

g/cm³

Volume

94.51

Å³

Cell a

3.1143

Cell b

3.1143

Cell c

11.2516

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
15.75	5.6258	6.1	(0,0,0,2)
33.22	2.6971	24.3	(1,0,-1,0)
33.22	2.6971	12.2	(0,1,-1,0)
34.19	2.6228	4.2	(1,0,-1,1)
36.96	2.4320	7.4	(1,0,-1,2)
41.23	2.1897	100.0	(1,0,-1,3)
41.23	2.1897	50.0	(0,1,-1,3)
48.55	1.8753	17.3	(0,0,0,6)
53.00	1.7279	4.4	(1,0,-1,5)
53.00	1.7279	2.2	(0,1,-1,5)
59.35	1.5572	11.8	(2,-1,-1,0)
59.35	1.5572	23.7	(1,1,-2,0)
60.09	1.5397	11.8	(1,0,-1,6)
60.09	1.5397	5.9	(0,1,-1,6)
61.82	1.5007	1.3	(1,1,-2,2)
66.48	1.4065	1.5	(0,0,0,8)
69.73	1.3485	2.7	(2,0,-2,0)
69.73	1.3485	1.3	(0,2,-2,0)
74.82	1.2690	15.5	(2,0,-2,3)
74.82	1.2690	7.7	(0,2,-2,3)
80.11	1.1980	7.4	(2,-1,-1,6)
80.11	1.1980	14.8	(1,1,-2,6)
83.59	1.1567	1.2	(2,0,-2,5)
85.64	1.1343	14.5	(1,0,-1,9)

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Energy Properties

Formation Energy/atom

-0.60525

eV/atom

Energy/atom

-13.81373

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8137

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

3.6129

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

200.377

GPa

G_VRH

115.533

GPa

Young's Modulus E

290.724

GPa

Poisson Ratio ν

0.258

Pugh Ratio K/G

1.734

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.493

Lame λ

123.355

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4178

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.235%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3901

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmifi aaadsptn aaaemjqy aaaeuifr aaafjkfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10046

Reference Citation

The crystal structure and related material properties of V2AsC were obtained from the Materials Project database (MP-ID: mp-10046, 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_V2AsC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11431158
_cell_length_b   3.11431107
_cell_length_c   11.25159194
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2AsC
_chemical_formula_sum   'V4 As2 C2'
_cell_volume   94.50801262
_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  0.66666700  0.33333300  0.59191333  1.0
  V  V1  1  0.33333300  0.66666700  0.40808667  1.0
  V  V2  1  0.33333300  0.66666700  0.09191333  1.0
  V  V3  1  0.66666700  0.33333300  0.90808667  1.0
  As  As4  1  0.66666700  0.33333300  0.25000000  1.0
  As  As5  1  0.33333300  0.66666700  0.75000000  1.0
  C  C6  1  0.00000000  -0.00000000  0.50000000  1.0
  C  C7  1  0.00000000  -0.00000000  -0.00000000  1.0

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