Basic Information
Formula
LaBPt2
MP-ID
mp-31052
Elements
3
Sites
12
Density
12.6232
g/cm³
Volume
213.06
ų
Cell a
5.5512
Å
Cell b
5.5512
Å
Cell c
7.9836
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_222
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 18.46 | 4.8075 | 7.0 | (1,0,-1,0) |
| 21.58 | 4.1184 | 4.5 | (1,0,-1,1) |
| 32.25 | 2.7756 | 14.7 | (1,1,-2,0) |
| 32.25 | 2.7756 | 7.3 | (2,-1,-1,0) |
| 33.68 | 2.6612 | 59.8 | (0,0,0,3) |
| 34.20 | 2.6217 | 100.0 | (1,1,-2,1) |
| 34.20 | 2.6217 | 50.0 | (2,-1,-1,1) |
| 38.67 | 2.3283 | 2.9 | (1,0,-1,3) |
| 39.14 | 2.3017 | 1.4 | (2,0,-2,1) |
| 39.55 | 2.2789 | 71.7 | (1,1,-2,2) |
| 39.55 | 2.2789 | 35.9 | (2,-1,-1,2) |
| 43.97 | 2.0592 | 1.0 | (2,0,-2,2) |
| 47.32 | 1.9209 | 9.6 | (1,1,-2,3) |
| 47.32 | 1.9209 | 4.8 | (2,-1,-1,3) |
| 51.59 | 1.7717 | 1.4 | (1,2,-3,1) |
| 51.59 | 1.7717 | 1.4 | (2,1,-3,1) |
| 51.59 | 1.7717 | 1.4 | (3,-1,-2,1) |
| 55.57 | 1.6538 | 1.9 | (2,1,-3,2) |
| 56.82 | 1.6205 | 25.1 | (1,1,-2,4) |
| 56.82 | 1.6205 | 12.5 | (2,-1,-1,4) |
| 57.51 | 1.6025 | 1.7 | (0,3,-3,0) |
| 57.51 | 1.6025 | 3.3 | (3,0,-3,0) |
| 58.77 | 1.5712 | 9.9 | (0,3,-3,1) |
| 58.77 | 1.5712 | 19.9 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
-1.02492
eV/atom
Energy/atom
-36.04156
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.0416
eV/atom
Volume/atom
17.76
ų
c/a Ratio
1.4382
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
Pt · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
Pt · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31052
Reference Citation
The crystal structure and related material properties of LaBPt2 were obtained from the Materials Project database (MP-ID: mp-31052, 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_LaBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55118841
_cell_length_b 5.55118976
_cell_length_c 7.98363492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999187
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBPt2
_chemical_formula_sum 'La3 B3 Pt6'
_cell_volume 213.06071382
_cell_formula_units_Z 3
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 0.50000000 0.50000000 0.33333300 1.0
La La1 1 -0.00000000 0.50000000 0.66666700 1.0
La La2 1 0.50000000 0.00000000 0.00000000 1.0
B B3 1 -0.00000000 0.50000000 0.16666700 1.0
B B4 1 0.50000000 0.50000000 0.83333300 1.0
B B5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.30891670 0.15445885 0.66666700 1.0
Pt Pt7 1 0.15445885 0.84554115 0.33333300 1.0
Pt Pt8 1 0.84554115 0.69108330 0.00000000 1.0
Pt Pt9 1 0.84554115 0.15445885 0.33333300 1.0
Pt Pt10 1 0.15445885 0.30891670 0.00000000 1.0
Pt Pt11 1 0.69108330 0.84554115 0.66666700 1.0
