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Fe3Re

Traditional Materials TRA

MP-ID: mp-865212 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Fe3Re
MP-ID
mp-865212
Elements
2
Sites
8
Density
12.8749
g/cm³
Volume
91.25
ų
Cell a
5.0945
Å
Cell b
5.0945
Å
Cell c
4.0597
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
20.13 4.4120 14.6 (1,0,-1,0)
29.91 2.9874 43.4 (1,0,-1,1)
35.23 2.5472 6.0 (1,1,-2,0)
35.23 2.5472 12.1 (2,-1,-1,0)
40.91 2.2060 16.6 (2,0,-2,0)
40.91 2.2060 8.3 (2,-2,0,0)
44.64 2.0298 25.8 (0,0,0,2)
46.87 1.9383 100.0 (2,0,-2,1)
49.42 1.8440 3.1 (1,0,-1,2)
55.07 1.6676 1.2 (2,1,-3,0)
55.07 1.6676 2.4 (3,-1,-2,0)
58.11 1.5875 9.3 (2,-1,-1,2)
59.97 1.5425 3.8 (2,1,-3,1)
59.97 1.5425 7.6 (3,-1,-2,1)
62.14 1.4937 13.9 (2,0,-2,2)
63.23 1.4707 2.4 (3,0,-3,0)
63.23 1.4707 1.2 (3,-3,0,0)
73.15 1.2937 3.8 (1,0,-1,3)
73.50 1.2885 2.1 (3,-1,-2,2)
73.50 1.2885 1.0 (3,-2,-1,2)
74.50 1.2736 5.3 (2,2,-4,0)
74.50 1.2736 10.6 (4,-2,-2,0)
80.68 1.1909 2.5 (3,0,-3,2)
80.68 1.1909 1.3 (3,-3,0,2)
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Energy Properties

Formation Energy/atom
-0.00292
eV/atom
Energy/atom
-9.46747
eV/atom
Energy above Hull
0.0009
eV/atom
Uncorrected Energy
-9.4675
eV/atom
Volume/atom
11.41
ų
c/a Ratio
0.7969

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0604
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000660
μB/ų

Elastic Properties

KVRH
-1,181.200
GPa
GVRH
215.462
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-5.482
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-3.352
Lame λ
-1,324.841
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 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
0.931
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750

Related Tasks

Related computation task IDs (5)
aaachxig aaadvvtl aaadxkcd aaaepsep aaafbcsv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865212
Reference Citation

The crystal structure and related material properties of Fe3Re were obtained from the Materials Project database (MP-ID: mp-865212, 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_Fe3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09447545
_cell_length_b   5.09447545
_cell_length_c   4.05967700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Re
_chemical_formula_sum   'Fe6 Re2'
_cell_volume   91.24752461
_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
  Fe  Fe0  1  0.16257500  0.32515100  0.25000000  1.0
  Fe  Fe1  1  0.67484900  0.83742500  0.25000000  1.0
  Fe  Fe2  1  0.16257500  0.83742500  0.25000000  1.0
  Fe  Fe3  1  0.83742500  0.67484900  0.75000000  1.0
  Fe  Fe4  1  0.32515100  0.16257500  0.75000000  1.0
  Fe  Fe5  1  0.83742500  0.16257500  0.75000000  1.0
  Re  Re6  1  0.33333300  0.66666700  0.75000000  1.0
  Re  Re7  1  0.66666700  0.33333300  0.25000000  1.0
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