Re3Mo
Traditional Materials TRAMP-ID: mp-974589 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Re3Mo
MP-ID
mp-974589
Elements
2
Sites
8
Density
17.6566
g/cm³
Volume
123.12
ų
Cell a
5.5900
Å
Cell b
5.5900
Å
Cell c
4.5496
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.33 | 4.8411 | 2.6 | (1,0,-1,0) |
| 26.89 | 3.3153 | 5.4 | (1,0,-1,1) |
| 32.02 | 2.7950 | 2.4 | (2,-1,-1,0) |
| 37.14 | 2.4205 | 23.9 | (2,0,-2,0) |
| 39.62 | 2.2748 | 26.7 | (0,0,0,2) |
| 42.29 | 2.1369 | 100.0 | (2,0,-2,1) |
| 51.82 | 1.7643 | 1.4 | (2,-1,-1,2) |
| 54.02 | 1.6976 | 2.0 | (3,-1,-2,1) |
| 55.43 | 1.6577 | 15.1 | (2,0,-2,2) |
| 66.96 | 1.3975 | 5.7 | (2,2,-4,0) |
| 66.96 | 1.3975 | 11.5 | (4,-2,-2,0) |
| 73.72 | 1.2851 | 19.6 | (2,0,-2,3) |
| 79.13 | 1.2103 | 1.8 | (4,0,-4,0) |
| 80.70 | 1.1907 | 20.7 | (4,-2,-2,2) |
| 82.47 | 1.1696 | 14.8 | (4,0,-4,1) |
| 85.34 | 1.1374 | 3.0 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.10702
eV/atom
Energy/atom
-45.71894
eV/atom
Energy above Hull
0.1334
eV/atom
Uncorrected Energy
-11.9240
eV/atom
Volume/atom
15.39
ų
c/a Ratio
0.8139
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
Re · 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
0.632
Family
Binary Alloy
Matrix Element
Re · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974589
Reference Citation
The crystal structure and related material properties of Re3Mo were obtained from the Materials Project database (MP-ID: mp-974589, 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_Re3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58998164
_cell_length_b 5.58998164
_cell_length_c 4.54956600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999571
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3Mo
_chemical_formula_sum 'Re6 Mo2'
_cell_volume 123.11795201
_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
Re Re0 1 0.83396900 0.16603100 0.75000000 1.0
Re Re1 1 0.33206300 0.16603100 0.75000000 1.0
Re Re2 1 0.83396900 0.66793700 0.75000000 1.0
Re Re3 1 0.16603100 0.83396900 0.25000000 1.0
Re Re4 1 0.66793700 0.83396900 0.25000000 1.0
Re Re5 1 0.16603100 0.33206300 0.25000000 1.0
Mo Mo6 1 0.66666700 0.33333300 0.25000000 1.0
Mo Mo7 1 0.33333300 0.66666700 0.75000000 1.0
