Basic Information
Formula
TmBPt2
MP-ID
mp-1103146
Elements
3
Sites
12
Density
14.8785
g/cm³
Volume
190.82
ų
Cell a
5.2708
Å
Cell b
5.2709
Å
Cell c
7.9310
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 |
|---|---|---|---|
| 19.45 | 4.5647 | 1.8 | (0,1,-1,0) |
| 19.45 | 4.5647 | 3.7 | (1,0,-1,0) |
| 33.91 | 2.6437 | 67.2 | (0,0,0,3) |
| 34.02 | 2.6354 | 7.1 | (1,1,-2,0) |
| 34.02 | 2.6354 | 7.1 | (1,-2,1,0) |
| 34.02 | 2.6354 | 7.1 | (2,-1,-1,0) |
| 35.91 | 2.5010 | 100.0 | (1,1,-2,1) |
| 35.91 | 2.5010 | 50.0 | (2,-1,-1,1) |
| 41.13 | 2.1949 | 36.5 | (1,1,-2,2) |
| 41.13 | 2.1949 | 36.5 | (1,-2,1,2) |
| 41.13 | 2.1949 | 36.5 | (2,-1,-1,2) |
| 45.88 | 1.9781 | 1.3 | (2,0,-2,2) |
| 48.79 | 1.8664 | 9.8 | (1,1,-2,3) |
| 48.79 | 1.8664 | 4.9 | (2,-1,-1,3) |
| 58.23 | 1.5844 | 13.3 | (1,1,-2,4) |
| 58.23 | 1.5844 | 13.3 | (1,-2,1,4) |
| 58.23 | 1.5844 | 13.3 | (2,-1,-1,4) |
| 60.88 | 1.5216 | 1.6 | (0,3,-3,0) |
| 60.88 | 1.5216 | 1.6 | (3,0,-3,0) |
| 60.88 | 1.5216 | 1.6 | (3,-3,0,0) |
| 62.12 | 1.4943 | 9.4 | (0,3,-3,1) |
| 62.12 | 1.4943 | 9.4 | (3,0,-3,1) |
| 62.12 | 1.4943 | 9.4 | (3,-3,0,1) |
| 65.73 | 1.4206 | 8.3 | (0,3,-3,2) |
Energy Properties
Formation Energy/atom
-1.12448
eV/atom
Energy/atom
-37.48519
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.4852
eV/atom
Volume/atom
15.90
ų
c/a Ratio
1.5047
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
0.469
Family
Interstitial Alloy
Matrix Element
Pt · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103146
Reference Citation
The crystal structure and related material properties of TmBPt2 were obtained from the Materials Project database (MP-ID: mp-1103146, 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_TmBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27083586
_cell_length_b 5.27086676
_cell_length_c 7.93096569
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99979736
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBPt2
_chemical_formula_sum 'Tm3 B3 Pt6'
_cell_volume 190.81790302
_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
Tm Tm0 1 0.50000000 -0.00000000 0.66666700 1.0
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm2 1 -0.00000000 0.50000000 0.33333300 1.0
B B3 1 0.50000000 -0.00000000 0.16666700 1.0
B B4 1 0.50000000 0.50000000 0.50000000 1.0
B B5 1 -0.00000000 0.50000000 0.83333300 1.0
Pt Pt6 1 0.84791380 0.69582761 0.66666700 1.0
Pt Pt7 1 0.84791380 0.15208720 0.99999900 1.0
Pt Pt8 1 0.30417239 0.15208720 0.33333400 1.0
Pt Pt9 1 0.15208620 0.30417239 0.66666700 1.0
Pt Pt10 1 0.15208620 0.84791280 0.99999900 1.0
Pt Pt11 1 0.69582761 0.84791280 0.33333400 1.0
