BaLa3
Traditional Materials TRAMP-ID: mp-1183383 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BaLa3
MP-ID
mp-1183383
Elements
2
Sites
8
Density
5.4468
g/cm³
Volume
337.81
ų
Cell a
7.9437
Å
Cell b
7.9437
Å
Cell c
6.1816
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 |
|---|---|---|---|
| 12.87 | 6.8795 | 1.3 | (1,0,-1,0) |
| 25.90 | 3.4397 | 23.6 | (2,0,-2,0) |
| 28.89 | 3.0908 | 24.6 | (0,0,0,2) |
| 29.72 | 3.0057 | 100.0 | (2,0,-2,1) |
| 39.18 | 2.2990 | 5.2 | (2,-2,0,2) |
| 39.18 | 2.2990 | 10.5 | (2,0,-2,2) |
| 42.02 | 2.1500 | 1.4 | (3,0,-3,1) |
| 45.68 | 1.9859 | 19.2 | (4,-2,-2,0) |
| 51.71 | 1.7676 | 21.1 | (2,0,-2,3) |
| 53.26 | 1.7199 | 1.0 | (4,-4,0,0) |
| 53.26 | 1.7199 | 2.0 | (4,0,-4,0) |
| 54.96 | 1.6708 | 22.2 | (4,-2,-2,2) |
| 55.46 | 1.6569 | 15.7 | (4,0,-4,1) |
| 59.85 | 1.5454 | 3.1 | (0,0,0,4) |
| 61.72 | 1.5029 | 3.9 | (4,0,-4,2) |
| 66.31 | 1.4097 | 3.3 | (2,0,-2,4) |
| 71.45 | 1.3204 | 2.4 | (4,-4,0,3) |
| 71.45 | 1.3204 | 4.9 | (4,0,-4,3) |
| 72.74 | 1.3001 | 1.4 | (6,-2,-4,0) |
| 74.59 | 1.2723 | 4.0 | (6,-4,-2,1) |
| 74.59 | 1.2723 | 8.1 | (6,-2,-4,1) |
| 78.41 | 1.2196 | 7.8 | (4,-2,-2,4) |
| 80.08 | 1.1984 | 3.3 | (6,-2,-4,2) |
| 83.00 | 1.1634 | 1.8 | (2,-2,0,5) |
Energy Properties
Formation Energy/atom
0.17060
eV/atom
Energy/atom
-4.01115
eV/atom
Energy above Hull
0.1706
eV/atom
Uncorrected Energy
-4.0111
eV/atom
Volume/atom
42.23
ų
c/a Ratio
0.7782
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0173
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
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
0.528
Family
Binary Alloy
Matrix Element
La · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183383
Reference Citation
The crystal structure and related material properties of BaLa3 were obtained from the Materials Project database (MP-ID: mp-1183383, 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_BaLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94373671
_cell_length_b 7.94373671
_cell_length_c 6.18155300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000594
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa3
_chemical_formula_sum 'Ba2 La6'
_cell_volume 337.81418809
_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
Ba Ba0 1 0.33333300 0.66666700 0.75000000 1.0
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1.0
La La2 1 0.15612100 0.31224300 0.25000000 1.0
La La3 1 0.68775700 0.84387900 0.25000000 1.0
La La4 1 0.15612100 0.84387900 0.25000000 1.0
La La5 1 0.84387900 0.68775700 0.75000000 1.0
La La6 1 0.31224300 0.15612100 0.75000000 1.0
La La7 1 0.84387900 0.15612100 0.75000000 1.0
