Zr4VSn3N
MP-ID: mp-3294031 · Space group: P-31m (#162)
Basic Information
Formula
Zr4VSn3N
MP-ID
mp-3294031
Elements
4
Sites
18
Density
7.7442
g/cm³
Volume
337.06
ų
Cell a
8.3097
Å
Cell b
8.3097
Å
Cell c
5.6365
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.39 | 4.1549 | 2.4 | (2,-1,-1,0) |
| 24.74 | 3.5982 | 5.1 | (2,0,-2,0) |
| 26.65 | 3.3444 | 13.1 | (2,-1,-1,1) |
| 29.45 | 3.0329 | 2.0 | (2,0,-2,1) |
| 31.75 | 2.8183 | 31.0 | (0,0,0,2) |
| 32.93 | 2.7200 | 11.0 | (1,2,-3,0) |
| 32.93 | 2.7200 | 21.9 | (3,-1,-2,0) |
| 34.17 | 2.6242 | 6.8 | (1,0,-1,2) |
| 36.69 | 2.4497 | 50.0 | (1,2,-3,1) |
| 36.69 | 2.4497 | 100.0 | (3,-1,-2,1) |
| 37.49 | 2.3988 | 25.0 | (3,0,-3,0) |
| 38.60 | 2.3323 | 64.1 | (2,-1,-1,2) |
| 40.66 | 2.2187 | 16.2 | (2,0,-2,2) |
| 43.57 | 2.0774 | 1.0 | (4,-2,-2,0) |
| 45.44 | 1.9959 | 3.4 | (1,3,-4,0) |
| 45.44 | 1.9959 | 6.7 | (4,-1,-3,0) |
| 46.39 | 1.9571 | 5.4 | (3,-1,-2,2) |
| 46.59 | 1.9493 | 17.5 | (4,-2,-2,1) |
| 48.38 | 1.8815 | 22.7 | (4,-1,-3,1) |
| 50.75 | 1.7991 | 2.2 | (4,0,-4,0) |
| 53.53 | 1.7119 | 1.3 | (2,-1,-1,3) |
| 54.91 | 1.6722 | 8.8 | (4,-2,-2,2) |
| 56.50 | 1.6288 | 2.4 | (4,-1,-3,2) |
| 58.23 | 1.5844 | 2.4 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-0.88479
eV/atom
Energy/atom
-21.82435
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8244
eV/atom
Volume/atom
18.73
ų
c/a Ratio
0.6783
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294031
Reference Citation
The crystal structure and related material properties of Zr4VSn3N were obtained from the Materials Project database (MP-ID: mp-3294031, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Zr4VSn3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30971343
_cell_length_b 8.30971352
_cell_length_c 5.63650495
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4VSn3N
_chemical_formula_sum 'Zr8 V2 Sn6 N2'
_cell_volume 337.06419712
_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
Zr Zr0 1 0.33333300 0.66666700 0.50000000 1.0
Zr Zr1 1 0.66666700 0.33333300 0.50000000 1.0
Zr Zr2 1 0.77718129 0.77718129 0.74809612 1.0
Zr Zr3 1 0.22281871 0.00000000 0.74809612 1.0
Zr Zr4 1 0.00000000 0.22281871 0.74809612 1.0
Zr Zr5 1 0.22281871 0.22281871 0.25190388 1.0
Zr Zr6 1 0.77718129 0.00000000 0.25190388 1.0
Zr Zr7 1 1.00000000 0.77718129 0.25190388 1.0
V V8 1 0.66666700 0.33333300 0.00000000 1.0
V V9 1 0.33333300 0.66666700 0.00000000 1.0
Sn Sn10 1 0.40991506 0.40991506 0.76605118 1.0
Sn Sn11 1 0.59008494 0.00000000 0.76605118 1.0
Sn Sn12 1 0.00000000 0.59008494 0.76605118 1.0
Sn Sn13 1 0.59008494 0.59008494 0.23394882 1.0
Sn Sn14 1 0.40991506 0.00000000 0.23394882 1.0
Sn Sn15 1 1.00000000 0.40991506 0.23394882 1.0
N N16 1 0.00000000 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.00000000 0.50000000 1.0
