PrB12
Traditional Materials TRAMP-ID: mp-1004753 · Space group: Fm-3m (#225)
Basic Information
Formula
PrB12
MP-ID
mp-1004753
Elements
2
Sites
13
Density
4.1027
g/cm³
Volume
109.54
ų
Cell a
5.3707
Å
Cell b
5.3707
Å
Cell c
5.3707
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
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.25 | 4.3852 | 86.2 | (1,1,1) |
| 23.42 | 3.7977 | 70.8 | (1,1,0) |
| 33.37 | 2.6853 | 39.3 | (2,1,1) |
| 39.34 | 2.2901 | 100.0 | (2,2,1) |
| 41.17 | 2.1926 | 29.8 | (2,2,2) |
| 47.91 | 1.8988 | 10.9 | (2,2,0) |
| 52.52 | 1.7425 | 32.0 | (3,2,2) |
| 53.99 | 1.6984 | 21.9 | (3,2,1) |
| 59.64 | 1.5504 | 28.4 | (3,3,2) |
| 63.66 | 1.4617 | 14.5 | (3,3,3) |
| 70.08 | 1.3427 | 5.1 | (4,2,2) |
| 73.81 | 1.2838 | 30.3 | (4,3,2) |
| 75.03 | 1.2659 | 20.8 | (4,3,3) |
| 79.87 | 1.2009 | 9.3 | (4,3,1) |
| 83.45 | 1.1583 | 8.8 | (4,4,3) |
| 84.64 | 1.1450 | 6.0 | (4,4,2) |
| 89.37 | 1.0963 | 3.1 | (4,4,4) |
Energy Properties
Formation Energy/atom
-0.22518
eV/atom
Energy/atom
-9.26828
eV/atom
Energy above Hull
0.0696
eV/atom
Uncorrected Energy
-6.7239
eV/atom
Volume/atom
8.43
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
0.0006
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
0.554
Family
Binary Alloy
Matrix Element
B · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1004753
Reference Citation
The crystal structure and related material properties of PrB12 were obtained from the Materials Project database (MP-ID: mp-1004753, 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_PrB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37068389
_cell_length_b 5.37068389
_cell_length_c 5.37068389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrB12
_chemical_formula_sum 'Pr1 B12'
_cell_volume 109.54026229
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.16344100 0.50000000 1.0
B B2 1 0.50000000 0.83655900 0.50000000 1.0
B B3 1 0.83655900 0.50000000 0.50000000 1.0
B B4 1 0.50000000 0.83655900 0.16344100 1.0
B B5 1 0.16344100 0.50000000 0.83655900 1.0
B B6 1 0.83655900 0.50000000 0.16344100 1.0
B B7 1 0.50000000 0.50000000 0.83655900 1.0
B B8 1 0.16344100 0.83655900 0.50000000 1.0
B B9 1 0.50000000 0.16344100 0.83655900 1.0
B B10 1 0.50000000 0.50000000 0.16344100 1.0
B B11 1 0.83655900 0.16344100 0.50000000 1.0
B B12 1 0.16344100 0.50000000 0.50000000 1.0
