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Re3Si

Traditional Materials TRA

MP-ID: mp-974425 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Re3Si
MP-ID
mp-974425
Elements
2
Sites
8
Density
16.8495
g/cm³
Volume
115.64
ų
Cell a
5.4923
Å
Cell b
5.4923
Å
Cell c
4.4267
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)
2θd (Å)Ihkl
18.66 4.7565 6.4 (1,0,-1,0)
27.53 3.2404 26.6 (1,0,-1,1)
32.61 2.7461 10.1 (2,-1,-1,0)
37.83 2.3782 24.1 (2,0,-2,0)
40.77 2.2133 26.2 (0,0,0,2)
43.18 2.0950 100.0 (2,0,-2,1)
45.18 2.0067 1.4 (1,0,-1,2)
50.79 1.7978 2.9 (3,-1,-2,0)
53.15 1.7233 5.3 (2,-1,-1,2)
55.14 1.6657 5.5 (3,-1,-2,1)
56.82 1.6202 15.0 (2,0,-2,2)
58.19 1.5855 2.1 (3,0,-3,0)
66.33 1.4093 2.3 (1,0,-1,3)
67.07 1.3955 2.5 (3,-1,-2,2)
68.31 1.3731 17.2 (4,-2,-2,0)
73.47 1.2889 2.1 (3,0,-3,2)
75.15 1.2643 3.1 (4,-1,-3,1)
75.88 1.2538 19.3 (2,0,-2,3)
80.83 1.1891 2.7 (4,0,-4,0)
82.71 1.1668 13.8 (4,-2,-2,2)
82.71 1.1668 6.9 (2,2,-4,2)
84.33 1.1484 14.8 (4,0,-4,1)
85.05 1.1406 1.6 (3,-1,-2,3)
88.31 1.1067 3.1 (0,0,0,4)
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Energy Properties

Formation Energy/atom
0.16487
eV/atom
Energy/atom
-10.52754
eV/atom
Energy above Hull
0.3128
eV/atom
Uncorrected Energy
-10.5453
eV/atom
Volume/atom
14.46
ų
c/a Ratio
0.8060

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0010
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
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Re · 0.750

Related Tasks

Related computation task IDs (5)
aaadodqk aaadvsjf aaadyotz aaaeqdrq aaafbbmx

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974425
Reference Citation

The crystal structure and related material properties of Re3Si were obtained from the Materials Project database (MP-ID: mp-974425, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Re3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49228806
_cell_length_b   5.49228806
_cell_length_c   4.42665200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000070
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Si
_chemical_formula_sum   'Re6 Si2'
_cell_volume   115.64120911
_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  0.17028900  0.34057800  0.25000000  1.0
  Re  Re1  1  0.65942200  0.82971100  0.25000000  1.0
  Re  Re2  1  0.17028900  0.82971100  0.25000000  1.0
  Re  Re3  1  0.82971100  0.65942200  0.75000000  1.0
  Re  Re4  1  0.34057800  0.17028900  0.75000000  1.0
  Re  Re5  1  0.82971100  0.17028900  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0
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