Mg3B
Traditional Materials TRAMP-ID: mp-1016250 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3B
MP-ID
mp-1016250
Elements
2
Sites
4
Density
2.0043
g/cm³
Volume
69.37
ų
Cell a
3.2842
Å
Cell b
4.2905
Å
Cell c
4.9229
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 18.02 | 4.9229 | 8.4 | (0,0,1) |
| 20.70 | 4.2905 | 6.1 | (0,1,0) |
| 27.15 | 3.2842 | 3.3 | (1,0,0) |
| 27.58 | 3.2345 | 11.7 | (0,1,1) |
| 32.78 | 2.7320 | 20.9 | (1,0,1) |
| 34.39 | 2.6079 | 3.8 | (1,1,0) |
| 36.50 | 2.4615 | 15.6 | (0,0,2) |
| 39.09 | 2.3045 | 100.0 | (1,1,1) |
| 42.12 | 2.1453 | 24.6 | (0,2,0) |
| 42.33 | 2.1351 | 25.0 | (0,1,2) |
| 46.08 | 1.9697 | 7.0 | (1,0,2) |
| 46.16 | 1.9666 | 1.5 | (0,2,1) |
| 50.84 | 1.7960 | 1.4 | (1,2,0) |
| 54.38 | 1.6873 | 9.1 | (1,2,1) |
| 56.00 | 1.6421 | 10.1 | (2,0,0) |
| 56.94 | 1.6172 | 8.3 | (0,2,2) |
| 60.40 | 1.5327 | 4.9 | (0,1,3) |
| 63.36 | 1.4679 | 9.4 | (1,0,3) |
| 63.54 | 1.4642 | 2.4 | (2,1,1) |
| 64.19 | 1.4509 | 5.0 | (1,2,2) |
| 67.43 | 1.3889 | 3.0 | (1,1,3) |
| 68.72 | 1.3660 | 4.5 | (2,0,2) |
| 72.49 | 1.3039 | 8.8 | (2,2,0) |
| 72.64 | 1.3016 | 9.0 | (2,1,2) |
Energy Properties
Formation Energy/atom
0.59003
eV/atom
Energy/atom
-4.37353
eV/atom
Energy above Hull
0.6560
eV/atom
Uncorrected Energy
-2.2629
eV/atom
Volume/atom
17.34
ų
c/a Ratio
1.4990
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016250
Reference Citation
The crystal structure and related material properties of Mg3B were obtained from the Materials Project database (MP-ID: mp-1016250, 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_Mg3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28417600
_cell_length_b 4.29050100
_cell_length_c 4.92292400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3B
_chemical_formula_sum 'Mg3 B1'
_cell_volume 69.36774261
_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
Mg Mg0 1 0.00000000 0.00000000 0.71147800 1.0
Mg Mg1 1 0.00000000 0.50000000 0.30628800 1.0
Mg Mg2 1 0.50000000 0.50000000 0.85132600 1.0
B B3 1 0.50000000 0.00000000 0.13090800 1.0
