Basic Information
Formula
LaZnGa
MP-ID
mp-1018757
Elements
3
Sites
6
Density
6.4718
g/cm³
Volume
140.63
ų
Cell a
4.4920
Å
Cell b
4.4921
Å
Cell c
8.0471
Å
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
hP
Stability
No
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 |
|---|---|---|---|
| 22.86 | 3.8903 | 5.5 | (0,1,-1,0) |
| 22.86 | 3.8902 | 11.0 | (1,0,-1,0) |
| 32.00 | 2.7968 | 50.0 | (0,1,-1,2) |
| 32.00 | 2.7968 | 100.0 | (1,0,-1,2) |
| 40.15 | 2.2461 | 48.6 | (1,1,-2,0) |
| 40.15 | 2.2460 | 24.3 | (2,-1,-1,0) |
| 45.06 | 2.0118 | 17.4 | (0,0,0,4) |
| 46.70 | 1.9451 | 1.7 | (2,0,-2,0) |
| 51.11 | 1.7870 | 1.3 | (0,1,-1,4) |
| 51.11 | 1.7870 | 2.6 | (1,0,-1,4) |
| 52.24 | 1.7512 | 12.4 | (0,2,-2,2) |
| 52.24 | 1.7512 | 24.7 | (2,0,-2,2) |
| 61.92 | 1.4985 | 26.3 | (1,1,-2,4) |
| 61.92 | 1.4985 | 13.2 | (2,-1,-1,4) |
| 66.91 | 1.3984 | 1.2 | (2,0,-2,4) |
| 67.86 | 1.3811 | 11.0 | (1,2,-3,2) |
| 67.86 | 1.3811 | 11.0 | (2,1,-3,2) |
| 67.87 | 1.3810 | 11.0 | (3,-1,-2,2) |
| 72.95 | 1.2968 | 4.0 | (0,3,-3,0) |
| 72.95 | 1.2967 | 8.0 | (3,0,-3,0) |
| 74.89 | 1.2680 | 4.1 | (0,1,-1,6) |
| 74.89 | 1.2679 | 8.3 | (1,0,-1,6) |
| 86.70 | 1.1230 | 5.1 | (2,2,-4,0) |
| 86.70 | 1.1230 | 2.5 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
-0.60880
eV/atom
Energy/atom
-17.30819
eV/atom
Energy above Hull
0.0077
eV/atom
Uncorrected Energy
-17.3082
eV/atom
Volume/atom
23.44
ų
c/a Ratio
1.7914
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
La · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.424
Family
La-rich Multi-Component
Matrix Element
La · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018757
Reference Citation
The crystal structure and related material properties of LaZnGa were obtained from the Materials Project database (MP-ID: mp-1018757, 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_LaZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49203510
_cell_length_b 4.49209422
_cell_length_c 8.04708288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99956462
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnGa
_chemical_formula_sum 'La2 Zn2 Ga2'
_cell_volume 140.62515350
_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
La La0 1 -0.00000000 -0.00000000 0.50000000 1.0
La La1 1 -0.00000000 0.00000000 -0.00000000 1.0
Zn Zn2 1 0.33335917 0.66671834 0.75000000 1.0
Zn Zn3 1 0.66664083 0.33328166 0.25000000 1.0
Ga Ga4 1 0.33332788 0.66665577 0.25000000 1.0
Ga Ga5 1 0.66667212 0.33334423 0.75000000 1.0
