PaB12
Traditional Materials TRAMP-ID: mp-3295990 · Space group: Fm-3m (#225)
Basic Information
Formula
PaB12
MP-ID
mp-3295990
Elements
2
Sites
13
Density
5.6869
g/cm³
Volume
105.34
ų
Cell a
5.3012
Å
Cell b
5.3012
Å
Cell c
5.3012
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 20.52 | 4.3284 | 100.0 | (1,0,0) |
| 23.74 | 3.7485 | 68.4 | (1,1,0) |
| 33.82 | 2.6506 | 45.3 | (1,0,-1) |
| 39.88 | 2.2604 | 52.2 | (2,1,0) |
| 39.88 | 2.2604 | 37.3 | (2,2,1) |
| 41.74 | 2.1642 | 20.2 | (2,0,0) |
| 41.74 | 2.1642 | 6.7 | (0,2,0) |
| 48.58 | 1.8743 | 11.0 | (2,2,0) |
| 53.26 | 1.7199 | 5.4 | (2,0,-1) |
| 53.26 | 1.7199 | 19.0 | (3,1,1) |
| 53.26 | 1.7199 | 8.1 | (0,2,-1) |
| 54.76 | 1.6764 | 4.2 | (2,1,-1) |
| 54.76 | 1.6764 | 21.1 | (3,2,1) |
| 60.50 | 1.5303 | 13.2 | (3,1,0) |
| 60.50 | 1.5303 | 13.2 | (3,3,2) |
| 64.60 | 1.4428 | 2.7 | (3,0,0) |
| 64.60 | 1.4428 | 14.8 | (2,2,-1) |
| 71.14 | 1.3253 | 3.0 | (2,0,-2) |
| 71.14 | 1.3253 | 2.0 | (2,-2,0) |
| 71.14 | 1.3253 | 1.0 | (2,4,2) |
| 74.94 | 1.2672 | 4.8 | (3,1,-1) |
| 74.94 | 1.2672 | 15.6 | (4,2,1) |
| 74.94 | 1.2672 | 8.4 | (1,-2,2) |
| 76.19 | 1.2495 | 2.2 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.30620
eV/atom
Energy/atom
-12.99945
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.9995
eV/atom
Volume/atom
8.10
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.923
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.600
Family
Binary Alloy
Matrix Element
B · 0.923
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295990
Reference Citation
The crystal structure and related material properties of PaB12 were obtained from the Materials Project database (MP-ID: mp-3295990, 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_PaB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30116587
_cell_length_b 5.30116508
_cell_length_c 5.30116594
_cell_angle_alpha 60.00000085
_cell_angle_beta 60.00000581
_cell_angle_gamma 60.00000251
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaB12
_chemical_formula_sum 'Pa1 B12'
_cell_volume 105.34141638
_cell_formula_units_Z 1
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
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.16106041 0.50000000 1.0
B B2 1 0.50000000 0.83893959 0.50000000 1.0
B B3 1 0.83893959 0.50000000 0.50000000 1.0
B B4 1 0.50000000 0.83893959 0.16106041 1.0
B B5 1 0.16106041 0.50000000 0.83893959 1.0
B B6 1 0.83893959 0.50000000 0.16106041 1.0
B B7 1 0.50000000 0.50000000 0.83893959 1.0
B B8 1 0.16106041 0.83893959 0.50000000 1.0
B B9 1 0.50000000 0.16106041 0.83893959 1.0
B B10 1 0.50000000 0.50000000 0.16106041 1.0
B B11 1 0.83893959 0.16106041 0.50000000 1.0
B B12 1 0.16106041 0.50000000 0.50000000 1.0
