Basic Information
Formula
LaGa6Pd
MP-ID
mp-30919
Elements
3
Sites
8
Density
7.2605
g/cm³
Volume
151.79
ų
Cell a
4.3759
Å
Cell b
4.3759
Å
Cell c
7.9268
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.16 | 7.9268 | 2.3 | (0,0,1) |
| 20.29 | 4.3759 | 13.1 | (1,0,0) |
| 23.22 | 3.8309 | 6.4 | (1,0,1) |
| 28.85 | 3.0942 | 5.4 | (1,1,0) |
| 30.43 | 2.9376 | 85.0 | (1,0,2) |
| 31.03 | 2.8824 | 59.9 | (1,1,1) |
| 33.93 | 2.6423 | 5.9 | (0,0,3) |
| 36.85 | 2.4390 | 73.5 | (1,1,2) |
| 39.85 | 2.2619 | 13.6 | (1,0,3) |
| 41.26 | 2.1880 | 100.0 | (2,0,0) |
| 45.12 | 2.0093 | 53.9 | (1,1,3) |
| 46.40 | 1.9570 | 2.9 | (2,1,0) |
| 47.88 | 1.8999 | 1.7 | (2,1,1) |
| 50.56 | 1.8052 | 30.0 | (1,0,4) |
| 52.12 | 1.7547 | 37.0 | (2,1,2) |
| 54.45 | 1.6852 | 6.0 | (2,0,3) |
| 55.03 | 1.6688 | 11.6 | (1,1,4) |
| 58.71 | 1.5726 | 8.6 | (2,1,3) |
| 59.77 | 1.5471 | 32.6 | (2,2,0) |
| 66.24 | 1.4109 | 4.7 | (1,1,5) |
| 67.24 | 1.3924 | 25.0 | (2,1,4) |
| 68.55 | 1.3689 | 8.0 | (3,0,2) |
| 68.88 | 1.3632 | 11.6 | (3,1,1) |
| 70.54 | 1.3351 | 2.7 | (2,2,3) |
Energy Properties
Formation Energy/atom
-0.58570
eV/atom
Energy/atom
-15.75594
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7559
eV/atom
Volume/atom
18.97
ų
c/a Ratio
1.8115
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
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
Ga · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30919
Reference Citation
The crystal structure and related material properties of LaGa6Pd were obtained from the Materials Project database (MP-ID: mp-30919, 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_LaGa6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37590104
_cell_length_b 4.37590104
_cell_length_c 7.92674987
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa6Pd
_chemical_formula_sum 'La1 Ga6 Pd1'
_cell_volume 151.78544845
_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
Ga Ga1 1 0.50000000 -0.00000000 0.67052774 1.0
Ga Ga2 1 0.00000000 0.50000000 0.67052774 1.0
Ga Ga3 1 0.50000000 0.50000000 0.15229540 1.0
Ga Ga4 1 0.50000000 0.50000000 0.84770460 1.0
Ga Ga5 1 -0.00000000 0.50000000 0.32947226 1.0
Ga Ga6 1 0.50000000 -0.00000000 0.32947226 1.0
Pd Pd7 1 0.00000000 -0.00000000 0.50000000 1.0
