Mo3O10
Traditional Materials TRAMP-ID: mp-1180348 · Space group: P6_3/m (#176)
Basic Information
Formula
Mo3O10
MP-ID
mp-1180348
Elements
2
Sites
26
Density
3.7624
g/cm³
Volume
395.28
ų
Cell a
11.1441
Å
Cell b
11.1441
Å
Cell c
3.6752
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
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 |
|---|---|---|---|
| 9.16 | 9.6511 | 95.8 | (1,0,-1,0) |
| 15.91 | 5.5721 | 8.5 | (2,-1,-1,0) |
| 18.39 | 4.8256 | 32.6 | (2,0,-2,0) |
| 24.40 | 3.6478 | 100.0 | (3,-1,-2,0) |
| 25.94 | 3.4346 | 46.5 | (1,0,-1,1) |
| 29.11 | 3.0680 | 51.4 | (2,-1,-1,1) |
| 30.58 | 2.9238 | 1.7 | (2,0,-2,1) |
| 30.58 | 2.9238 | 3.3 | (2,-2,0,1) |
| 32.13 | 2.7860 | 8.4 | (4,-2,-2,0) |
| 33.48 | 2.6767 | 7.4 | (4,-1,-3,0) |
| 33.48 | 2.6767 | 4.8 | (3,-4,1,0) |
| 34.65 | 2.5890 | 35.4 | (3,-1,-2,1) |
| 40.64 | 2.2202 | 7.0 | (4,-2,-2,1) |
| 40.75 | 2.2141 | 13.5 | (5,-2,-3,0) |
| 42.94 | 2.1060 | 28.1 | (5,-1,-4,0) |
| 44.94 | 2.0170 | 16.8 | (4,0,-4,1) |
| 47.08 | 1.9302 | 4.9 | (5,0,-5,0) |
| 47.97 | 1.8965 | 4.1 | (5,-2,-3,1) |
| 49.05 | 1.8574 | 1.5 | (6,-3,-3,0) |
| 49.61 | 1.8376 | 13.2 | (0,0,0,2) |
| 50.01 | 1.8239 | 2.1 | (6,-2,-4,0) |
| 50.01 | 1.8239 | 1.1 | (2,-6,4,0) |
| 50.56 | 1.8052 | 2.6 | (1,0,-1,2) |
| 53.35 | 1.7173 | 3.3 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-1.62413
eV/atom
Energy/atom
-7.93309
eV/atom
Energy above Hull
0.1525
eV/atom
Uncorrected Energy
-6.6657
eV/atom
Volume/atom
15.20
ų
c/a Ratio
0.3298
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3933
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.769
Element Family
N/A
Solute Fraction
0.231
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.620
Family
Binary Alloy
Matrix Element
O · 0.769
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1180348
Reference Citation
The crystal structure and related material properties of Mo3O10 were obtained from the Materials Project database (MP-ID: mp-1180348, 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_Mo3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14413900
_cell_length_b 11.14413834
_cell_length_c 3.67524100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3O10
_chemical_formula_sum 'Mo6 O20'
_cell_volume 395.28421667
_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
Mo Mo0 1 0.64703800 0.10810000 0.25000000 1.0
Mo Mo1 1 0.89190000 0.53893800 0.25000000 1.0
Mo Mo2 1 0.46106200 0.35296200 0.25000000 1.0
Mo Mo3 1 0.35296200 0.89190000 0.75000000 1.0
Mo Mo4 1 0.10810000 0.46106200 0.75000000 1.0
Mo Mo5 1 0.53893800 0.64703800 0.75000000 1.0
O O6 1 0.42494100 0.92274200 0.25000000 1.0
O O7 1 0.07725800 0.50220000 0.25000000 1.0
O O8 1 0.49780000 0.57505900 0.25000000 1.0
O O9 1 0.57505900 0.07725800 0.75000000 1.0
O O10 1 0.92274200 0.49780000 0.75000000 1.0
O O11 1 0.50220000 0.42494100 0.75000000 1.0
O O12 1 0.73188900 0.01653300 0.25000000 1.0
O O13 1 0.98346700 0.71535600 0.25000000 1.0
O O14 1 0.28464400 0.26811100 0.25000000 1.0
O O15 1 0.26811100 0.98346700 0.75000000 1.0
O O16 1 0.01653300 0.28464400 0.75000000 1.0
O O17 1 0.71535600 0.73188900 0.75000000 1.0
O O18 1 0.49918300 0.21865700 0.25000000 1.0
O O19 1 0.78134300 0.28052600 0.25000000 1.0
O O20 1 0.71947400 0.50081700 0.25000000 1.0
O O21 1 0.50081700 0.78134300 0.75000000 1.0
O O22 1 0.21865700 0.71947400 0.75000000 1.0
O O23 1 0.28052600 0.49918300 0.75000000 1.0
O O24 1 0.00000000 0.00000000 0.25000000 1.0
O O25 1 0.00000000 0.00000000 0.75000000 1.0
