VI2

弹性数据 ELA

MP-ID: mp-1018138 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

VI2

MP-ID

mp-1018138

Elements

Sites

Density

4.8440

g/cm³

Volume

104.47

Å³

Cell a

4.1164

Cell b

4.1164

Cell c

7.1192

α Angle

90.00

β Angle

90.01

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
12.43	7.1192	100.0	(0,0,0,1)
24.98	3.5649	11.9	(1,-1,0,0)
24.98	3.5649	11.9	(1,0,-1,0)
24.98	3.5649	11.9	(0,1,-1,0)
25.02	3.5596	74.5	(0,0,0,2)
27.99	3.1878	97.1	(1,0,-1,-1)
27.99	3.1877	55.2	(1,-1,0,-1)
27.99	3.1877	55.2	(0,1,-1,-1)
27.99	3.1875	97.1	(1,-1,0,1)
27.99	3.1875	97.1	(0,1,-1,1)
27.99	3.1874	55.1	(1,0,-1,1)
35.64	2.5191	49.4	(1,0,-1,-2)
35.64	2.5190	8.0	(1,-1,0,-2)
35.64	2.5190	8.0	(0,1,-1,-2)
35.64	2.5188	49.3	(1,-1,0,2)
35.64	2.5188	49.3	(0,1,-1,2)
35.65	2.5187	8.0	(1,0,-1,2)
37.91	2.3731	3.7	(0,0,0,3)
43.99	2.0582	42.2	(2,-1,-1,0)
43.99	2.0582	42.2	(1,-2,1,0)
43.99	2.0582	42.2	(1,1,-2,0)
45.90	1.9773	3.4	(2,-1,-1,-1)
45.90	1.9773	3.4	(1,1,-2,-1)
45.90	1.9772	3.4	(1,-2,1,1)

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Energy Properties

Formation Energy/atom

-0.74117

eV/atom

Energy/atom

-4.78515

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9352

eV/atom

Volume/atom

34.82

Å³

c/a Ratio

1.7295

Electronic Properties

Metallic

Non-metal

Band Gap

1.052

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.028720

μB/Å³

Elastic Properties

K_VRH

9.164

GPa

G_VRH

5.800

GPa

Young's Modulus E

14.369

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.580

Vickers Hardness Est.

0.275

GPa

Ductility

Ductile

Anisotropy

25.416

Lame λ

5.297

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

25.4160

Homogeneous Poisson ν

0.2390

Debye Temperature

200.7

Sound Velocity

1,213.2

m/s

Homogeneity

0.2390

Related Tasks

Related computation task IDs (7)

aaacinjd aaadjube aaaegqal aaaeuizn aaafavxw aaafbvvn aaagbnwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018138

Reference Citation

The crystal structure and related material properties of VI2 were obtained from the Materials Project database (MP-ID: mp-1018138, 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_VI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11637124
_cell_length_b   4.11636504
_cell_length_c   7.11923527
_cell_angle_alpha   90.00005464
_cell_angle_beta   90.00696873
_cell_angle_gamma   120.00009518
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VI2
_chemical_formula_sum   'V1 I2'
_cell_volume   104.47009084
_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
  V  V0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  I  I1  1  0.66660052  0.33329976  0.77684330  1.0
  I  I2  1  0.33339948  0.66670024  0.22315670  1.0

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