BPt
传统材料 TRAMP-ID: mp-1096829 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BPt
MP-ID
mp-1096829
Elements
2
Sites
4
Density
14.3897
g/cm³
Volume
47.52
ų
Cell a
3.2294
Å
Cell b
3.2294
Å
Cell c
5.2613
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.00 | 2.7968 | 100.0 | (1,0,-1,0) |
| 34.08 | 2.6306 | 27.1 | (0,0,0,2) |
| 47.45 | 1.9162 | 73.8 | (1,0,-1,2) |
| 57.04 | 1.6147 | 7.4 | (1,1,-2,0) |
| 57.04 | 1.6147 | 14.8 | (2,-1,-1,0) |
| 66.91 | 1.3984 | 8.3 | (2,0,-2,0) |
| 66.91 | 1.3984 | 4.2 | (2,-2,0,0) |
| 68.14 | 1.3762 | 7.6 | (1,1,-2,2) |
| 68.14 | 1.3762 | 15.2 | (2,-1,-1,2) |
| 71.76 | 1.3153 | 3.8 | (0,0,0,4) |
| 77.27 | 1.2348 | 11.9 | (2,0,-2,2) |
| 77.27 | 1.2348 | 5.9 | (2,-2,0,2) |
| 80.74 | 1.1903 | 15.0 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
0.03976
eV/atom
Energy/atom
-29.37727
eV/atom
Energy above Hull
0.1937
eV/atom
Uncorrected Energy
-6.3132
eV/atom
Volume/atom
11.88
ų
c/a Ratio
1.6292
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.495
Family
Binary Alloy
Matrix Element
B · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096829
Reference Citation
The crystal structure and related material properties of BPt were obtained from the Materials Project database (MP-ID: mp-1096829, 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_BPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22942740
_cell_length_b 3.22942740
_cell_length_c 5.26127300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998780
_symmetry_Int_Tables_number 1
_chemical_formula_structural BPt
_chemical_formula_sum 'B2 Pt2'
_cell_volume 47.51957798
_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
B B0 1 0.33333300 0.66666700 0.25000000 1.0
B B1 1 0.66666700 0.33333300 0.75000000 1.0
Pt Pt2 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1.0
