Mo
Traditional Materials TRAMP-ID: mp-1066523 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mo
MP-ID
mp-1066523
Elements
1
Sites
4
Density
10.1125
g/cm³
Volume
63.02
ų
Cell a
2.8176
Å
Cell b
2.8176
Å
Cell c
9.1657
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 36.83 | 2.4401 | 4.0 | (1,-1,0,0) |
| 36.83 | 2.4401 | 8.1 | (1,0,-1,0) |
| 38.17 | 2.3580 | 22.0 | (1,-1,0,1) |
| 38.17 | 2.3580 | 43.9 | (1,0,-1,1) |
| 39.32 | 2.2914 | 53.7 | (0,0,0,4) |
| 41.95 | 2.1538 | 50.0 | (1,-1,0,2) |
| 41.95 | 2.1538 | 100.0 | (1,0,-1,2) |
| 47.70 | 1.9066 | 11.3 | (1,-1,0,3) |
| 47.70 | 1.9066 | 22.6 | (1,0,-1,3) |
| 54.97 | 1.6704 | 2.4 | (1,-1,0,4) |
| 54.97 | 1.6704 | 4.9 | (1,0,-1,4) |
| 63.47 | 1.4656 | 14.1 | (1,0,-1,5) |
| 66.35 | 1.4088 | 21.9 | (2,-1,-1,0) |
| 66.35 | 1.4088 | 11.0 | (1,1,-2,0) |
| 73.08 | 1.2948 | 9.3 | (1,-1,0,6) |
| 73.08 | 1.2948 | 18.7 | (1,0,-1,6) |
| 79.20 | 1.2094 | 2.5 | (2,-2,0,1) |
| 79.20 | 1.2094 | 5.1 | (2,0,-2,1) |
| 79.94 | 1.2001 | 26.3 | (2,-1,-1,4) |
| 79.94 | 1.2001 | 13.2 | (1,1,-2,4) |
| 81.67 | 1.1790 | 7.0 | (2,-2,0,2) |
| 81.67 | 1.1790 | 14.1 | (2,0,-2,2) |
| 83.85 | 1.1538 | 6.6 | (1,0,-1,7) |
| 84.58 | 1.1457 | 5.8 | (0,0,0,8) |
Energy Properties
Formation Energy/atom
0.44213
eV/atom
Energy/atom
-25.62985
eV/atom
Energy above Hull
0.4421
eV/atom
Uncorrected Energy
-10.4035
eV/atom
Volume/atom
15.75
ų
c/a Ratio
3.2530
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0059
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.583
Family
Pure Metal
Matrix Element
Mo · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1066523
Reference Citation
The crystal structure and related material properties of Mo were obtained from the Materials Project database (MP-ID: mp-1066523, 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_Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81758682
_cell_length_b 2.81758682
_cell_length_c 9.16570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001925
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo
_chemical_formula_sum Mo4
_cell_volume 63.01600216
_cell_formula_units_Z 4
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
Mo Mo0 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.33333300 0.66666700 0.25000000 1.0
Mo Mo3 1 0.66666700 0.33333300 0.75000000 1.0
