ZrV2

传统材料 TRA

MP-ID: mp-1103264 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrV2

MP-ID

mp-1103264

Elements

Sites

Density

6.4562

g/cm³

Volume

198.67

Å³

Cell a

5.2082

Cell b

5.2082

Cell c

8.4571

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

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
19.68	4.5104	2.2	(1,0,-1,0)
21.01	4.2286	1.3	(0,0,0,2)
22.34	3.9798	2.9	(1,0,-1,1)
28.94	3.0849	2.2	(0,1,-1,2)
28.94	3.0849	4.4	(1,0,-1,2)
34.44	2.6041	53.4	(2,-1,-1,0)
37.63	2.3905	91.6	(1,0,-1,3)
39.98	2.2552	14.0	(2,0,-2,0)
40.69	2.2174	100.0	(2,-1,-1,2)
41.44	2.1791	67.0	(2,0,-2,1)
42.77	2.1143	10.0	(0,0,0,4)
45.59	1.9899	4.7	(2,0,-2,2)
47.49	1.9144	4.5	(1,-1,0,4)
47.49	1.9144	2.3	(1,0,-1,4)
58.26	1.5837	6.9	(1,0,-1,5)
58.36	1.5811	1.3	(2,-3,1,2)
58.36	1.5811	1.3	(3,-1,-2,2)
61.70	1.5035	6.2	(3,-3,0,0)
61.70	1.5035	3.1	(3,0,-3,0)
63.80	1.4588	11.6	(2,-3,1,3)
63.80	1.4588	23.2	(3,-1,-2,3)
65.94	1.4166	14.6	(3,-3,0,2)
65.94	1.4166	7.3	(3,0,-3,2)
66.31	1.4095	3.9	(0,0,0,6)

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Energy Properties

Formation Energy/atom

0.03257

eV/atom

Energy/atom

-16.94375

eV/atom

Energy above Hull

0.0326

eV/atom

Uncorrected Energy

-8.8726

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

1.6238

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6324

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.846

Family

Binary Alloy

Matrix Element

V · 0.667

Related Tasks

Related computation task IDs (2)

aaaejbcr aaaezmzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103264

Reference Citation

The crystal structure and related material properties of ZrV2 were obtained from the Materials Project database (MP-ID: mp-1103264, 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_ZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20819300
_cell_length_b   5.20819373
_cell_length_c   8.45714000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2
_chemical_formula_sum   'Zr4 V8'
_cell_volume   198.66819411
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.33333300  0.66666700  0.43593900  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.56406100  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.93593900  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.06406100  1.0
  V  V4  1  0.00000000  0.00000000  0.50000000  1.0
  V  V5  1  0.00000000  0.00000000  0.00000000  1.0
  V  V6  1  0.83117000  0.16883000  0.25000000  1.0
  V  V7  1  0.83117000  0.66234000  0.25000000  1.0
  V  V8  1  0.33766000  0.16883000  0.25000000  1.0
  V  V9  1  0.16883000  0.83117000  0.75000000  1.0
  V  V10  1  0.16883000  0.33766000  0.75000000  1.0
  V  V11  1  0.66234000  0.83117000  0.75000000  1.0

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