Basic Information
Formula
Mn3B4
MP-ID
mp-10118
Elements
2
Sites
7
Density
6.0587
g/cm³
Volume
57.02
ų
Cell a
2.9442
Å
Cell b
3.0067
Å
Cell c
6.7766
Å
α Angle
102.82
°
β Angle
102.55
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.75 | 6.4417 | 5.6 | (0,0,1) |
| 27.70 | 3.2208 | 8.1 | (0,0,2) |
| 30.53 | 2.9281 | 23.1 | (0,1,0) |
| 30.53 | 2.9280 | 23.0 | (0,1,-1) |
| 36.48 | 2.4631 | 3.9 | (0,1,1) |
| 36.48 | 2.4630 | 3.9 | (0,1,-2) |
| 37.02 | 2.4283 | 100.0 | (1,0,-2) |
| 42.08 | 2.1472 | 30.0 | (0,0,3) |
| 43.00 | 2.1036 | 5.1 | (1,-1,0) |
| 43.00 | 2.1036 | 5.1 | (1,1,-1) |
| 45.35 | 1.9997 | 29.8 | (1,-1,-1) |
| 45.35 | 1.9997 | 29.8 | (1,1,0) |
| 45.35 | 1.9997 | 29.8 | (1,-1,1) |
| 45.35 | 1.9997 | 29.8 | (1,1,-2) |
| 46.41 | 1.9565 | 36.8 | (0,1,2) |
| 46.41 | 1.9565 | 36.8 | (0,1,-3) |
| 46.86 | 1.9390 | 4.7 | (1,0,-3) |
| 51.92 | 1.7613 | 4.0 | (1,-1,-2) |
| 51.92 | 1.7613 | 4.0 | (1,1,1) |
| 51.92 | 1.7612 | 4.0 | (1,-1,2) |
| 51.92 | 1.7612 | 4.0 | (1,1,-3) |
| 57.20 | 1.6104 | 2.3 | (0,0,4) |
| 59.21 | 1.5606 | 18.1 | (1,0,-4) |
| 61.70 | 1.5034 | 19.0 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-0.44507
eV/atom
Energy/atom
-10.93584
eV/atom
Energy above Hull
0.0180
eV/atom
Uncorrected Energy
-10.9358
eV/atom
Volume/atom
8.15
ų
c/a Ratio
2.3017
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.0516
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.123660
μB/ų
Elastic Properties
KVRH
237.291
GPa
GVRH
170.637
GPa
Young's Modulus E
412.931
GPa
Poisson Ratio ν
0.210
Pugh Ratio K/G
1.391
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.091
Lame λ
123.533
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.571
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.641
Family
Binary Alloy
Matrix Element
B · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10118
Reference Citation
The crystal structure and related material properties of Mn3B4 were obtained from the Materials Project database (MP-ID: mp-10118, 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_Mn3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94416026
_cell_length_b 3.00672412
_cell_length_c 6.77655475
_cell_angle_alpha 102.81630495
_cell_angle_beta 102.54646780
_cell_angle_gamma 90.00001330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B4
_chemical_formula_sum 'Mn3 B4'
_cell_volume 57.02338490
_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
Mn Mn0 1 0.18741203 0.18733389 0.37482207 1.0
Mn Mn1 1 0.81258797 0.81266611 0.62517793 1.0
Mn Mn2 1 0.50000000 -0.00000000 -0.00000000 1.0
B B3 1 0.93342604 0.43339320 0.86685208 1.0
B B4 1 0.06657396 0.56660680 0.13314792 1.0
B B5 1 0.35841473 0.35829544 0.71683146 1.0
B B6 1 0.64158527 0.64170456 0.28316854 1.0
