Basic Information
Formula
MnP
MP-ID
mp-999516
Elements
2
Sites
4
Density
5.5026
g/cm³
Volume
51.85
ų
Cell a
3.3394
Å
Cell b
3.3394
Å
Cell c
5.3692
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.92 | 2.8920 | 53.1 | (1,0,-1,0) |
| 33.38 | 2.6846 | 5.6 | (0,0,0,2) |
| 35.25 | 2.5461 | 10.4 | (1,-1,0,1) |
| 35.25 | 2.5461 | 20.7 | (1,0,-1,1) |
| 46.14 | 1.9675 | 100.0 | (1,0,-1,2) |
| 55.00 | 1.6697 | 27.8 | (2,-1,-1,0) |
| 55.00 | 1.6697 | 13.9 | (1,1,-2,0) |
| 60.87 | 1.5219 | 5.7 | (1,0,-1,3) |
| 64.44 | 1.4460 | 1.8 | (2,-2,0,0) |
| 64.44 | 1.4460 | 3.6 | (2,0,-2,0) |
| 65.88 | 1.4178 | 2.5 | (2,-1,-1,2) |
| 65.88 | 1.4178 | 1.3 | (1,1,-2,2) |
| 67.03 | 1.3962 | 1.4 | (2,-2,0,1) |
| 67.03 | 1.3962 | 2.9 | (2,0,-2,1) |
| 70.11 | 1.3423 | 6.4 | (0,0,0,4) |
| 74.54 | 1.2731 | 7.1 | (2,-2,0,2) |
| 74.54 | 1.2731 | 14.3 | (2,0,-2,2) |
| 78.57 | 1.2175 | 5.6 | (1,0,-1,4) |
| 86.54 | 1.1248 | 1.5 | (2,0,-2,3) |
| 89.71 | 1.0931 | 1.3 | (3,-2,-1,0) |
| 89.71 | 1.0931 | 1.3 | (3,-1,-2,0) |
| 89.71 | 1.0931 | 1.3 | (2,1,-3,0) |
Energy Properties
Formation Energy/atom
-0.45761
eV/atom
Energy/atom
-7.74635
eV/atom
Energy above Hull
0.1576
eV/atom
Uncorrected Energy
-7.7464
eV/atom
Volume/atom
12.96
ų
c/a Ratio
1.6079
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8754
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.074740
μB/ų
Elastic Properties
KVRH
105.134
GPa
GVRH
80.838
GPa
Young's Modulus E
193.038
GPa
Poisson Ratio ν
0.194
Pugh Ratio K/G
1.301
Vickers Hardness Est.
16.207
GPa
Ductility
Ductile
Anisotropy
1.838
Lame λ
51.242
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8380
Homogeneous Poisson ν
0.1940
Debye Temperature
535.8
K
Sound Velocity
4,228.7
m/s
Homogeneity
0.1940
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999516
Reference Citation
The crystal structure and related material properties of MnP were obtained from the Materials Project database (MP-ID: mp-999516, 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_MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33934869
_cell_length_b 3.33934869
_cell_length_c 5.36919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001372
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP
_chemical_formula_sum 'Mn2 P2'
_cell_volume 51.85177319
_cell_formula_units_Z 2
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 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.33333300 0.66666700 0.25000000 1.0
P P3 1 0.66666700 0.33333300 0.75000000 1.0
