La3Hf
Traditional Materials TRAMP-ID: mp-1185128 · Space group: P6_3/mmc (#194)
Basic Information
Formula
La3Hf
MP-ID
mp-1185128
Elements
2
Sites
8
Density
7.5653
g/cm³
Volume
261.29
ų
Cell a
7.1829
Å
Cell b
7.1829
Å
Cell c
5.8477
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.24 | 6.2206 | 2.3 | (1,0,-1,0) |
| 28.70 | 3.1103 | 23.3 | (2,0,-2,0) |
| 30.58 | 2.9239 | 26.6 | (0,0,0,2) |
| 32.61 | 2.7460 | 100.0 | (2,0,-2,1) |
| 41.39 | 2.1815 | 1.5 | (3,-1,-2,1) |
| 42.43 | 2.1303 | 16.2 | (2,0,-2,2) |
| 50.85 | 1.7957 | 18.7 | (4,-2,-2,0) |
| 55.65 | 1.6517 | 21.9 | (2,0,-2,3) |
| 59.43 | 1.5552 | 2.9 | (4,0,-4,0) |
| 60.50 | 1.5302 | 22.1 | (4,-2,-2,2) |
| 61.72 | 1.5029 | 15.5 | (4,0,-4,1) |
| 63.65 | 1.4619 | 3.3 | (0,0,0,4) |
| 68.32 | 1.3730 | 3.8 | (4,0,-4,2) |
| 71.28 | 1.3231 | 3.5 | (2,0,-2,4) |
| 78.72 | 1.2157 | 2.6 | (4,-4,0,3) |
| 78.72 | 1.2157 | 5.1 | (4,0,-4,3) |
| 81.96 | 1.1756 | 1.5 | (6,-2,-4,0) |
| 83.96 | 1.1525 | 12.6 | (6,-2,-4,1) |
| 85.69 | 1.1337 | 8.5 | (4,-2,-2,4) |
| 89.53 | 1.0947 | 6.0 | (2,0,-2,5) |
| 89.95 | 1.0907 | 3.7 | (6,-2,-4,2) |
Energy Properties
Formation Energy/atom
0.20060
eV/atom
Energy/atom
-33.39584
eV/atom
Energy above Hull
0.2006
eV/atom
Uncorrected Energy
-5.9907
eV/atom
Volume/atom
32.66
ų
c/a Ratio
0.8141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0219
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.588
Family
Binary Alloy
Matrix Element
La · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185128
Reference Citation
The crystal structure and related material properties of La3Hf were obtained from the Materials Project database (MP-ID: mp-1185128, 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_La3Hf
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18293236
_cell_length_b 7.18293236
_cell_length_c 5.84772000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000331
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Hf
_chemical_formula_sum 'La6 Hf2'
_cell_volume 261.28876749
_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 0.17390500 0.34780900 0.25000000 1.0
La La1 1 0.65219100 0.82609500 0.25000000 1.0
La La2 1 0.17390500 0.82609500 0.25000000 1.0
La La3 1 0.82609500 0.65219100 0.75000000 1.0
La La4 1 0.34780900 0.17390500 0.75000000 1.0
La La5 1 0.82609500 0.17390500 0.75000000 1.0
Hf Hf6 1 0.33333300 0.66666700 0.75000000 1.0
Hf Hf7 1 0.66666700 0.33333300 0.25000000 1.0
