Basic Information
Formula
Pm2SiB3
MP-ID
mp-3250934
Elements
3
Sites
6
Density
6.5882
g/cm³
Volume
88.35
ų
Cell a
5.4948
Å
Cell b
5.4919
Å
Cell c
5.4919
Å
α Angle
143.40
°
β Angle
113.69
°
γ Angle
78.18
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 20.83 | 4.2636 | 93.4 | (1,1,-1) |
| 27.91 | 3.1971 | 1.3 | (1,0,-1) |
| 29.74 | 3.0042 | 51.1 | (1,-1,1) |
| 29.87 | 2.9910 | 100.0 | (0,0,1) |
| 36.58 | 2.4565 | 41.8 | (2,0,0) |
| 36.60 | 2.4551 | 41.7 | (0,2,-2) |
| 36.70 | 2.4489 | 83.4 | (2,0,-1) |
| 36.71 | 2.4482 | 83.4 | (1,1,-2) |
| 42.40 | 2.1318 | 31.9 | (2,2,-2) |
| 52.63 | 1.7391 | 10.5 | (3,1,-1) |
| 52.66 | 1.7381 | 10.5 | (1,3,-3) |
| 52.72 | 1.7362 | 10.4 | (3,1,-2) |
| 52.72 | 1.7362 | 10.4 | (2,2,-1) |
| 52.74 | 1.7357 | 10.4 | (2,2,-3) |
| 52.74 | 1.7357 | 10.4 | (1,3,-2) |
| 52.86 | 1.7319 | 33.1 | (1,-1,2) |
| 53.11 | 1.7244 | 16.4 | (1,-1,-1) |
| 57.42 | 1.6049 | 13.6 | (3,-1,0) |
| 57.44 | 1.6043 | 13.6 | (0,2,-3) |
| 57.67 | 1.5986 | 6.7 | (2,0,-2) |
| 57.67 | 1.5986 | 6.7 | (0,2,0) |
| 61.76 | 1.5021 | 6.6 | (2,-2,2) |
| 62.06 | 1.4955 | 6.5 | (0,0,2) |
| 62.06 | 1.4955 | 6.5 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.56190
eV/atom
Energy/atom
-15.54424
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5442
eV/atom
Volume/atom
14.72
ų
c/a Ratio
0.9995
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
B · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.465
Family
Interstitial Alloy
Matrix Element
B · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250934
Reference Citation
The crystal structure and related material properties of Pm2SiB3 were obtained from the Materials Project database (MP-ID: mp-3250934, 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_Pm2SiB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49478555
_cell_length_b 5.49191484
_cell_length_c 5.49191518
_cell_angle_alpha 143.40163148
_cell_angle_beta 113.69310153
_cell_angle_gamma 78.18367512
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2SiB3
_chemical_formula_sum 'Pm2 Si1 B3'
_cell_volume 88.34691991
_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
Pm Pm0 1 0.00430045 0.00375221 0.00054824 1.0
Pm Pm1 1 0.49664165 0.49617488 0.00046677 1.0
Si Si2 1 0.58452648 0.24994676 0.33457972 1.0
B B3 1 0.08421396 0.74987616 0.33434080 1.0
B B4 1 0.93958357 0.25017027 0.68941330 1.0
B B5 1 0.39073490 0.75008272 0.64065317 1.0
