Re3Mo

Traditional Materials TRA

MP-ID: mp-974420 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Re3Mo

MP-ID

mp-974420

Elements

Sites

Density

17.7133

g/cm³

Volume

61.36

Å³

Cell a

4.8209

Cell b

4.8209

Cell c

4.8209

α Angle

131.60

β Angle

131.60

γ Angle

70.86

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
22.64	3.9282	1.7	(1,1,-1)
25.22	3.5307	5.4	(1,0,0)
32.03	2.7947	1.5	(0,0,1)
39.58	2.2772	100.0	(1,1,0)
41.36	2.1831	1.6	(2,1,-1)
45.92	1.9762	32.8	(1,-1,1)
46.22	1.9641	16.1	(2,2,-2)
53.11	1.7244	1.6	(1,0,1)
66.97	1.3974	10.7	(0,0,2)
67.20	1.3931	21.2	(3,1,-1)
80.67	1.1910	25.8	(2,0,1)
81.11	1.1857	12.7	(3,3,-2)
85.23	1.1386	11.4	(2,2,0)

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Energy Properties

Formation Energy/atom

0.10835

eV/atom

Energy/atom

-45.71761

eV/atom

Energy above Hull

0.1347

eV/atom

Uncorrected Energy

-11.9226

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

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

Score

0.632

Family

Binary Alloy

Matrix Element

Re · 0.750

Related Tasks

Related computation task IDs (5)

aaadddqj aaadobxw aaadurxs aaaetcpm aaafxemz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974420

Reference Citation

The crystal structure and related material properties of Re3Mo were obtained from the Materials Project database (MP-ID: mp-974420, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Re3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82093348
_cell_length_b   4.82093348
_cell_length_c   4.82093348
_cell_angle_alpha   131.60145090
_cell_angle_beta   131.60145090
_cell_angle_gamma   70.85922492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Mo
_chemical_formula_sum   'Re3 Mo1'
_cell_volume   61.36202477
_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
  Re  Re0  1  0.75000000  0.25000000  0.50000000  1.0
  Re  Re1  1  0.25000000  0.75000000  0.50000000  1.0
  Re  Re2  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.00000000  1.0

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