MgP
Traditional Materials TRAMP-ID: mp-978292 · Space group: R32 (#155)
Basic Information
Formula
MgP
MP-ID
mp-978292
Elements
2
Sites
6
Density
2.3396
g/cm³
Volume
117.70
ų
Cell a
4.9104
Å
Cell b
4.9104
Å
Cell c
4.9104
Å
α Angle
86.34
°
β Angle
86.34
°
γ Angle
86.34
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 24.96 | 3.5676 | 6.2 | (1,1,0) |
| 26.53 | 3.3594 | 74.7 | (1,0,-1) |
| 32.33 | 2.7692 | 10.0 | (1,1,-1) |
| 36.75 | 2.4458 | 15.0 | (2,0,0) |
| 40.22 | 2.2421 | 100.0 | (2,1,0) |
| 42.30 | 2.1368 | 4.9 | (2,0,-1) |
| 42.97 | 2.1050 | 1.5 | (1,1,2) |
| 42.97 | 2.1050 | 3.0 | (2,1,1) |
| 45.90 | 1.9773 | 2.5 | (1,-1,2) |
| 45.90 | 1.9773 | 5.0 | (2,1,-1) |
| 46.84 | 1.9396 | 15.7 | (1,1,-2) |
| 46.84 | 1.9396 | 31.3 | (2,-1,-1) |
| 53.09 | 1.7252 | 10.4 | (2,2,1) |
| 54.64 | 1.6797 | 8.6 | (2,0,-2) |
| 58.06 | 1.5887 | 3.5 | (2,1,-2) |
| 58.59 | 1.5755 | 3.3 | (3,1,0) |
| 60.31 | 1.5346 | 2.2 | (3,1,1) |
| 60.97 | 1.5197 | 2.7 | (3,0,-1) |
| 61.61 | 1.5053 | 3.0 | (2,2,2) |
| 63.41 | 1.4669 | 18.5 | (3,1,-1) |
| 67.05 | 1.3959 | 8.8 | (3,2,0) |
| 68.28 | 1.3737 | 5.0 | (3,2,1) |
| 71.43 | 1.3206 | 2.9 | (3,0,-2) |
| 71.91 | 1.3130 | 1.7 | (2,-1,3) |
Energy Properties
Formation Energy/atom
-0.38582
eV/atom
Energy/atom
-3.90879
eV/atom
Energy above Hull
0.1745
eV/atom
Uncorrected Energy
-3.9088
eV/atom
Volume/atom
19.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.673
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978292
Reference Citation
The crystal structure and related material properties of MgP were obtained from the Materials Project database (MP-ID: mp-978292, 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_MgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91035878
_cell_length_b 4.91035878
_cell_length_c 4.91035894
_cell_angle_alpha 86.33781751
_cell_angle_beta 86.33781751
_cell_angle_gamma 86.33781752
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgP
_chemical_formula_sum 'Mg3 P3'
_cell_volume 117.70097474
_cell_formula_units_Z 3
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 0.37689300 0.62310700 0.00000000 1.0
Mg Mg1 1 0.62310700 0.00000000 0.37689300 1.0
Mg Mg2 1 0.00000000 0.37689300 0.62310700 1.0
P P3 1 0.12251500 0.12251500 0.12251500 1.0
P P4 1 0.50000000 0.50000000 0.50000000 1.0
P P5 1 0.87748500 0.87748500 0.87748500 1.0
