Basic Information
Formula
La3(VN3)2
MP-ID
mp-31054
Elements
3
Sites
11
Density
6.5704
g/cm³
Volume
152.31
ų
Cell a
3.9037
Å
Cell b
3.9037
Å
Cell c
10.3688
Å
α Angle
100.85
°
β Angle
100.85
°
γ Angle
90.00
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.75 | 4.9973 | 1.9 | (0,0,2) |
| 23.22 | 3.8313 | 35.4 | (1,0,-1) |
| 26.46 | 3.3682 | 1.1 | (1,0,-2) |
| 26.46 | 3.3682 | 3.2 | (0,1,-2) |
| 26.76 | 3.3316 | 17.0 | (0,0,3) |
| 32.05 | 2.7930 | 100.0 | (1,0,-3) |
| 32.44 | 2.7603 | 65.3 | (1,-1,0) |
| 33.69 | 2.6607 | 1.2 | (1,-1,1) |
| 35.94 | 2.4987 | 1.0 | (0,0,4) |
| 39.08 | 2.3048 | 11.4 | (1,0,-4) |
| 42.53 | 2.1255 | 28.7 | (1,1,-4) |
| 42.53 | 2.1255 | 9.6 | (1,1,2) |
| 45.37 | 1.9989 | 5.8 | (0,0,5) |
| 46.53 | 1.9518 | 34.2 | (2,0,-1) |
| 47.07 | 1.9305 | 1.5 | (1,0,-5) |
| 47.07 | 1.9305 | 4.6 | (0,1,-5) |
| 52.63 | 1.7392 | 8.5 | (2,1,-1) |
| 54.32 | 1.6888 | 1.1 | (2,-1,-2) |
| 54.49 | 1.6841 | 10.6 | (2,0,-4) |
| 55.14 | 1.6658 | 4.1 | (0,0,6) |
| 55.80 | 1.6475 | 9.1 | (1,0,-6) |
| 55.80 | 1.6475 | 3.0 | (1,0,5) |
| 56.87 | 1.6190 | 5.6 | (1,1,-6) |
| 56.87 | 1.6190 | 1.9 | (1,1,4) |
Energy Properties
Formation Energy/atom
-1.56009
eV/atom
Energy/atom
-17.21336
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2134
eV/atom
Volume/atom
13.85
ų
c/a Ratio
2.6562
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.545
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.540
Family
Interstitial Alloy
Matrix Element
N · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31054
Reference Citation
The crystal structure and related material properties of La3(VN3)2 were obtained from the Materials Project database (MP-ID: mp-31054, 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_La3(VN3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90367758
_cell_length_b 3.90367746
_cell_length_c 10.36881079
_cell_angle_alpha 100.85017127
_cell_angle_beta 100.85017616
_cell_angle_gamma 90.00000273
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(VN3)2
_chemical_formula_sum 'La3 V2 N6'
_cell_volume 152.30534135
_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
La La0 1 0.00000000 -0.00000000 0.00000000 1.0
La La1 1 0.82278060 0.82278060 0.64556020 1.0
La La2 1 0.17721940 0.17721940 0.35443980 1.0
V V3 1 0.39646493 0.39646493 0.79292987 1.0
V V4 1 0.60353507 0.60353507 0.20707013 1.0
N N5 1 0.58685706 0.08685706 0.17371512 1.0
N N6 1 0.08685706 0.58685706 0.17371512 1.0
N N7 1 0.41314294 0.91314294 0.82628488 1.0
N N8 1 0.91314294 0.41314294 0.82628488 1.0
N N9 1 0.69337502 0.69337502 0.38675003 1.0
N N10 1 0.30662498 0.30662498 0.61324997 1.0
