Basic Information
Formula
MnB4
MP-ID
mp-1010
Elements
2
Sites
5
Density
4.4835
g/cm³
Volume
36.36
ų
Cell a
2.9481
Å
Cell b
3.8258
Å
Cell c
3.8258
Å
α Angle
88.54
°
β Angle
67.34
°
γ Angle
67.34
°
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 |
|---|---|---|---|
| 25.50 | 3.4936 | 100.0 | (0,1,0) |
| 33.56 | 2.6705 | 16.8 | (0,1,-1) |
| 34.76 | 2.5810 | 25.4 | (1,1,0) |
| 36.14 | 2.4852 | 32.4 | (1,0,0) |
| 36.15 | 2.4849 | 32.3 | (1,1,1) |
| 39.00 | 2.3094 | 5.6 | (0,1,1) |
| 50.14 | 1.8193 | 15.3 | (1,1,-1) |
| 50.15 | 1.8192 | 15.3 | (1,2,0) |
| 52.38 | 1.7468 | 20.8 | (0,2,0) |
| 53.22 | 1.7212 | 21.5 | (1,0,-1) |
| 53.23 | 1.7209 | 21.5 | (1,2,1) |
| 55.30 | 1.6612 | 8.2 | (0,1,-2) |
| 55.30 | 1.6612 | 8.2 | (0,2,-1) |
| 60.78 | 1.5240 | 20.5 | (1,2,-1) |
| 62.81 | 1.4794 | 12.0 | (0,2,1) |
| 63.07 | 1.4741 | 9.1 | (2,1,1) |
| 68.79 | 1.3648 | 1.1 | (1,-1,-1) |
| 68.79 | 1.3646 | 1.1 | (1,2,2) |
| 69.17 | 1.3582 | 5.1 | (2,1,0) |
| 69.17 | 1.3581 | 5.1 | (2,2,1) |
| 70.53 | 1.3352 | 1.3 | (0,2,-2) |
| 73.36 | 1.2905 | 3.1 | (2,2,0) |
| 74.61 | 1.2720 | 1.6 | (1,1,-2) |
| 74.61 | 1.2720 | 1.6 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.24217
eV/atom
Energy/atom
-9.05593
eV/atom
Energy above Hull
0.0127
eV/atom
Uncorrected Energy
-9.0559
eV/atom
Volume/atom
7.27
ų
c/a Ratio
1.2977
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6392
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017580
μB/ų
Elastic Properties
KVRH
276.056
GPa
GVRH
239.350
GPa
Young's Modulus E
557.055
GPa
Poisson Ratio ν
0.164
Pugh Ratio K/G
1.153
Vickers Hardness Est.
38.713
GPa
Ductility
Ductile
Anisotropy
0.420
Lame λ
116.489
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.800
Element Family
Metalloid-Nonmetal
Solute Fraction
0.200
Interstitial Fraction
0.800
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4200
Homogeneous Poisson ν
0.1640
Debye Temperature
1,234.5
K
Sound Velocity
8,035.9
m/s
Homogeneity
0.1640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1010
Reference Citation
The crystal structure and related material properties of MnB4 were obtained from the Materials Project database (MP-ID: mp-1010, 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_MnB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94809997
_cell_length_b 3.82580282
_cell_length_c 3.82580289
_cell_angle_alpha 88.53614235
_cell_angle_beta 67.34336987
_cell_angle_gamma 67.34337180
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB4
_chemical_formula_sum 'Mn1 B4'
_cell_volume 36.36345757
_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 0.00000000 -0.00000000 -0.00000000 1.0
B B1 1 0.79687300 0.86265017 0.54374547 1.0
B B2 1 0.20312700 0.45625453 0.13734983 1.0
B B3 1 0.20312700 0.13734983 0.45625453 1.0
B B4 1 0.79687300 0.54374547 0.86265017 1.0
