La3Zr
Traditional Materials TRAMP-ID: mp-1185137 · Space group: P6_3/mmc (#194)
Basic Information
Formula
La3Zr
MP-ID
mp-1185137
Elements
2
Sites
8
Density
6.3869
g/cm³
Volume
264.12
ų
Cell a
7.2038
Å
Cell b
7.2038
Å
Cell c
5.8770
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 |
|---|---|---|---|
| 20.76 | 4.2778 | 3.6 | (1,0,-1,1) |
| 28.62 | 3.1193 | 23.3 | (2,0,-2,0) |
| 30.42 | 2.9385 | 26.7 | (0,0,0,2) |
| 32.50 | 2.7553 | 100.0 | (2,0,-2,1) |
| 38.17 | 2.3580 | 1.1 | (3,-1,-2,0) |
| 42.25 | 2.1389 | 16.1 | (2,0,-2,2) |
| 49.57 | 1.8391 | 1.0 | (3,-1,-2,2) |
| 50.69 | 1.8009 | 18.6 | (4,-2,-2,0) |
| 55.38 | 1.6590 | 21.7 | (2,0,-2,3) |
| 59.25 | 1.5597 | 2.9 | (4,0,-4,0) |
| 60.27 | 1.5355 | 7.3 | (2,2,-4,2) |
| 60.27 | 1.5355 | 14.6 | (4,-2,-2,2) |
| 61.51 | 1.5075 | 15.3 | (4,0,-4,1) |
| 63.30 | 1.4693 | 3.2 | (0,0,0,4) |
| 68.06 | 1.3776 | 2.5 | (4,0,-4,2) |
| 68.06 | 1.3776 | 1.2 | (4,-4,0,2) |
| 70.90 | 1.3292 | 3.4 | (2,0,-2,4) |
| 78.37 | 1.2202 | 7.5 | (4,0,-4,3) |
| 81.67 | 1.1790 | 1.5 | (6,-2,-4,0) |
| 83.66 | 1.1560 | 8.3 | (6,-2,-4,1) |
| 83.66 | 1.1560 | 4.2 | (6,-4,-2,1) |
| 85.25 | 1.1385 | 8.3 | (4,-2,-2,4) |
| 89.00 | 1.0999 | 5.8 | (2,0,-2,5) |
| 89.59 | 1.0942 | 1.2 | (4,2,-6,2) |
Energy Properties
Formation Energy/atom
0.15727
eV/atom
Energy/atom
-27.83876
eV/atom
Energy above Hull
0.1573
eV/atom
Uncorrected Energy
-5.6817
eV/atom
Volume/atom
33.02
ų
c/a Ratio
0.8158
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5378
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002040
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
0.617
Family
Binary Alloy
Matrix Element
La · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185137
Reference Citation
The crystal structure and related material properties of La3Zr were obtained from the Materials Project database (MP-ID: mp-1185137, 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_La3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20375539
_cell_length_b 7.20375539
_cell_length_c 5.87699000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999444
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Zr
_chemical_formula_sum 'La6 Zr2'
_cell_volume 264.12135913
_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 0.17249900 0.34499700 0.25000000 1.0
La La1 1 0.65500300 0.82750100 0.25000000 1.0
La La2 1 0.17249900 0.82750100 0.25000000 1.0
La La3 1 0.82750100 0.65500300 0.75000000 1.0
La La4 1 0.34499700 0.17249900 0.75000000 1.0
La La5 1 0.82750100 0.17249900 0.75000000 1.0
Zr Zr6 1 0.33333300 0.66666700 0.75000000 1.0
Zr Zr7 1 0.66666700 0.33333300 0.25000000 1.0
