Basic Information
Formula
V4Zn5
MP-ID
mp-30883
Elements
2
Sites
9
Density
7.1859
g/cm³
Volume
122.66
ų
Cell a
3.1861
Å
Cell b
6.4060
Å
Cell c
6.4060
Å
α Angle
86.42
°
β Angle
75.60
°
γ Angle
75.60
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.27 | 6.2047 | 2.4 | (0,1,0) |
| 28.78 | 3.1024 | 4.7 | (0,2,0) |
| 36.32 | 2.4737 | 2.5 | (1,2,1) |
| 36.32 | 2.4733 | 1.2 | (1,1,-1) |
| 36.32 | 2.4733 | 1.2 | (1,2,0) |
| 41.92 | 2.1550 | 100.0 | (1,2,2) |
| 41.94 | 2.1543 | 99.9 | (1,2,-1) |
| 43.77 | 2.0683 | 43.6 | (0,0,3) |
| 43.77 | 2.0683 | 43.6 | (0,3,0) |
| 57.88 | 1.5931 | 18.2 | (2,1,1) |
| 63.60 | 1.4629 | 13.0 | (0,3,3) |
| 63.65 | 1.4620 | 13.0 | (0,3,-3) |
| 64.19 | 1.4510 | 1.3 | (1,-1,-3) |
| 75.30 | 1.2621 | 23.2 | (2,4,1) |
| 75.30 | 1.2621 | 7.7 | (2,-2,1) |
| 79.14 | 1.2103 | 6.6 | (1,2,5) |
| 79.14 | 1.2103 | 6.6 | (1,-1,-4) |
| 79.14 | 1.2103 | 13.1 | (1,5,2) |
| 79.17 | 1.2099 | 13.1 | (1,2,-4) |
| 79.17 | 1.2099 | 13.1 | (1,5,-1) |
Energy Properties
Formation Energy/atom
-0.07321
eV/atom
Energy/atom
-11.28558
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2856
eV/atom
Volume/atom
13.63
ų
c/a Ratio
2.0106
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
125.541
GPa
GVRH
38.221
GPa
Young's Modulus E
104.099
GPa
Poisson Ratio ν
0.362
Pugh Ratio K/G
3.285
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.943
Lame λ
100.060
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.811
Family
Zn-based Alloy
Matrix Element
Zn · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30883
Reference Citation
The crystal structure and related material properties of V4Zn5 were obtained from the Materials Project database (MP-ID: mp-30883, 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_V4Zn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18611637
_cell_length_b 6.40598753
_cell_length_c 6.40598884
_cell_angle_alpha 86.42227448
_cell_angle_beta 75.60042836
_cell_angle_gamma 75.60042379
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4Zn5
_chemical_formula_sum 'V4 Zn5'
_cell_volume 122.66179355
_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 0.34264897 0.65735203 0.65735103 1.0
V V1 1 -0.00000000 0.34252843 0.65747157 1.0
V V2 1 0.00000000 0.65747157 0.34252843 1.0
V V3 1 0.65735103 0.34264797 0.34264897 1.0
Zn Zn4 1 -0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.33049073 0.00002723 0.33898930 1.0
Zn Zn6 1 0.66950927 0.66101070 0.99997277 1.0
Zn Zn7 1 0.33049073 0.33898930 0.00002723 1.0
Zn Zn8 1 0.66950927 0.99997277 0.66101070 1.0
