Mg3Mo
Traditional Materials TRAMP-ID: mp-1016223 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Mo
MP-ID
mp-1016223
Elements
2
Sites
4
Density
3.6702
g/cm³
Volume
76.40
ų
Cell a
2.8732
Å
Cell b
4.9047
Å
Cell c
5.4211
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 |
|---|---|---|---|
| 16.35 | 5.4211 | 66.1 | (0,0,1) |
| 18.09 | 4.9047 | 44.3 | (0,1,0) |
| 24.47 | 3.6371 | 36.1 | (0,1,1) |
| 31.13 | 2.8732 | 11.7 | (1,0,0) |
| 33.05 | 2.7106 | 16.6 | (0,0,2) |
| 35.36 | 2.5387 | 42.1 | (1,0,1) |
| 36.23 | 2.4792 | 15.4 | (1,1,0) |
| 36.64 | 2.4524 | 43.9 | (0,2,0) |
| 37.93 | 2.3724 | 69.6 | (0,1,2) |
| 39.99 | 2.2546 | 100.0 | (1,1,1) |
| 40.37 | 2.2344 | 13.3 | (0,2,1) |
| 46.03 | 1.9717 | 6.0 | (1,0,2) |
| 48.82 | 1.8653 | 6.4 | (1,2,0) |
| 49.85 | 1.8294 | 15.2 | (1,1,2) |
| 50.17 | 1.8185 | 9.8 | (0,2,2) |
| 50.51 | 1.8070 | 2.4 | (0,0,3) |
| 51.83 | 1.7638 | 27.0 | (1,2,1) |
| 54.09 | 1.6956 | 6.1 | (0,1,3) |
| 56.27 | 1.6349 | 2.1 | (0,3,0) |
| 59.01 | 1.5653 | 3.0 | (0,3,1) |
| 60.23 | 1.5366 | 5.3 | (1,2,2) |
| 60.53 | 1.5297 | 17.6 | (1,0,3) |
| 63.73 | 1.4603 | 7.5 | (1,1,3) |
| 64.00 | 1.4548 | 2.3 | (0,2,3) |
Energy Properties
Formation Energy/atom
0.35945
eV/atom
Energy/atom
-3.57481
eV/atom
Energy above Hull
0.3595
eV/atom
Uncorrected Energy
-3.5748
eV/atom
Volume/atom
19.10
ų
c/a Ratio
1.8868
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.000
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-1016223
Reference Citation
The crystal structure and related material properties of Mg3Mo were obtained from the Materials Project database (MP-ID: mp-1016223, 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_Mg3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87323100
_cell_length_b 4.90473100
_cell_length_c 5.42111200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Mo
_chemical_formula_sum 'Mg3 Mo1'
_cell_volume 76.39661512
_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 0.65497300 1.0
Mg Mg1 1 0.00000000 0.50000000 0.32489300 1.0
Mg Mg2 1 0.50000000 0.50000000 0.86580100 1.0
Mo Mo3 1 0.50000000 0.00000000 0.15433300 1.0
