Basic Information
Formula
AcBPt4
MP-ID
mp-3293968
Elements
3
Sites
12
Density
16.3304
g/cm³
Volume
207.06
ų
Cell a
5.5704
Å
Cell b
5.5704
Å
Cell c
7.7054
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 18.39 | 4.8241 | 6.4 | (1,0,-1,0) |
| 21.74 | 4.0889 | 1.6 | (1,0,-1,1) |
| 29.68 | 3.0104 | 56.8 | (1,0,-1,2) |
| 32.14 | 2.7852 | 16.0 | (2,-1,-1,0) |
| 34.23 | 2.6193 | 10.2 | (2,-1,-1,1) |
| 34.23 | 2.6193 | 20.4 | (1,1,-2,1) |
| 34.93 | 2.5685 | 34.6 | (0,0,0,3) |
| 37.28 | 2.4120 | 100.0 | (2,0,-2,0) |
| 39.13 | 2.3019 | 26.5 | (2,0,-2,1) |
| 39.76 | 2.2671 | 21.2 | (1,0,-1,3) |
| 39.94 | 2.2571 | 37.7 | (2,-1,-1,2) |
| 39.94 | 2.2571 | 75.4 | (1,1,-2,2) |
| 44.31 | 2.0444 | 30.0 | (2,0,-2,2) |
| 47.18 | 1.9263 | 12.6 | (0,0,0,4) |
| 52.01 | 1.7583 | 22.6 | (2,0,-2,3) |
| 55.78 | 1.6481 | 20.2 | (3,-1,-2,2) |
| 57.30 | 1.6080 | 3.2 | (3,0,-3,0) |
| 58.23 | 1.5843 | 15.1 | (2,-1,-1,4) |
| 58.65 | 1.5741 | 4.5 | (3,0,-3,1) |
| 58.65 | 1.5741 | 2.3 | (0,3,-3,1) |
| 60.03 | 1.5411 | 2.7 | (0,0,0,5) |
| 61.62 | 1.5052 | 8.7 | (2,0,-2,4) |
| 62.47 | 1.4868 | 11.5 | (3,-1,-2,3) |
| 62.60 | 1.4840 | 30.8 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.87564
eV/atom
Energy/atom
-47.86476
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.8648
eV/atom
Volume/atom
17.25
ų
c/a Ratio
1.3833
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.586
Family
Interstitial Alloy
Matrix Element
Pt · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293968
Reference Citation
The crystal structure and related material properties of AcBPt4 were obtained from the Materials Project database (MP-ID: mp-3293968, 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_AcBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57037407
_cell_length_b 5.57037369
_cell_length_c 7.70536202
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000222
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcBPt4
_chemical_formula_sum 'Ac2 B2 Pt8'
_cell_volume 207.05816532
_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
Ac Ac0 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.66666700 0.33333300 0.50000000 1.0
B B3 1 0.33333300 0.66666700 0.50000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.69978163 1.0
Pt Pt5 1 0.50000000 0.00000000 0.69978163 1.0
Pt Pt6 1 0.00000000 0.50000000 0.69978163 1.0
Pt Pt7 1 0.50000000 0.50000000 0.30021837 1.0
Pt Pt8 1 0.50000000 0.00000000 0.30021837 1.0
Pt Pt9 1 0.00000000 0.50000000 0.30021837 1.0
Pt Pt10 1 0.66666700 0.33333300 0.00000000 1.0
Pt Pt11 1 0.33333300 0.66666700 0.00000000 1.0
