Basic Information
Formula
LuBPt2
MP-ID
mp-1095320
Elements
3
Sites
12
Density
15.2048
g/cm³
Volume
188.70
ų
Cell a
5.2426
Å
Cell b
5.2427
Å
Cell c
7.9278
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 |
|---|---|---|---|
| 19.55 | 4.5404 | 2.5 | (1,-1,0,0) |
| 19.55 | 4.5401 | 2.5 | (0,1,-1,0) |
| 19.55 | 4.5401 | 2.5 | (1,0,-1,0) |
| 33.92 | 2.6426 | 100.0 | (0,0,0,3) |
| 34.21 | 2.6213 | 10.4 | (1,-2,1,0) |
| 34.21 | 2.6213 | 10.4 | (2,-1,-1,0) |
| 34.21 | 2.6212 | 10.4 | (1,1,-2,0) |
| 36.09 | 2.4888 | 36.7 | (1,-2,1,1) |
| 36.09 | 2.4888 | 36.7 | (1,-2,1,-1) |
| 36.09 | 2.4888 | 36.7 | (2,-1,-1,1) |
| 36.09 | 2.4888 | 36.7 | (2,-1,-1,-1) |
| 36.09 | 2.4887 | 36.7 | (1,1,-2,1) |
| 36.09 | 2.4887 | 36.7 | (1,1,-2,-1) |
| 41.29 | 2.1865 | 26.8 | (1,-2,1,2) |
| 41.29 | 2.1865 | 26.8 | (1,-2,1,-2) |
| 41.29 | 2.1865 | 26.9 | (2,-1,-1,2) |
| 41.29 | 2.1865 | 26.9 | (2,-1,-1,-2) |
| 41.29 | 2.1864 | 26.9 | (1,1,-2,2) |
| 41.29 | 2.1864 | 26.9 | (1,1,-2,-2) |
| 48.94 | 1.8610 | 3.6 | (1,-2,1,3) |
| 48.94 | 1.8610 | 3.6 | (2,-1,-1,3) |
| 48.94 | 1.8610 | 3.6 | (1,-2,1,-3) |
| 48.94 | 1.8610 | 3.6 | (2,-1,-1,-3) |
| 48.94 | 1.8610 | 3.6 | (1,1,-2,3) |
Energy Properties
Formation Energy/atom
-1.11622
eV/atom
Energy/atom
-38.21664
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.2166
eV/atom
Volume/atom
15.72
ų
c/a Ratio
1.5122
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.6542
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.267%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4145
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.917
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095320
Reference Citation
The crystal structure and related material properties of LuBPt2 were obtained from the Materials Project database (MP-ID: mp-1095320, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_LuBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24262795
_cell_length_b 5.24268131
_cell_length_c 7.92783853
_cell_angle_alpha 90.00011591
_cell_angle_beta 89.99948138
_cell_angle_gamma 120.00370519
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBPt2
_chemical_formula_sum 'Lu3 B3 Pt6'
_cell_volume 188.69991713
_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
Lu Lu0 1 0.49999264 0.49999517 0.83328623 1.0
Lu Lu1 1 0.49999218 0.99998975 0.50002269 1.0
Lu Lu2 1 0.00001500 0.49999814 0.16671980 1.0
B B3 1 0.50000672 0.50000495 0.33341281 1.0
B B4 1 0.50000059 0.00000309 -0.00004688 1.0
B B5 1 -0.00000265 0.49999921 0.66662125 1.0
Pt Pt6 1 0.15197363 0.84808508 0.83328668 1.0
Pt Pt7 1 0.15188981 0.30378931 0.50005405 1.0
Pt Pt8 1 0.69609340 0.84808234 0.16665025 1.0
Pt Pt9 1 0.84801929 0.15191715 0.83329025 1.0
Pt Pt10 1 0.84811720 0.69621514 0.50005509 1.0
Pt Pt11 1 0.30390419 0.15192169 0.16664978 1.0
