FeRe3

Traditional Materials TRA

MP-ID: mp-1184298 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeRe3

MP-ID

mp-1184298

Elements

Sites

Density

18.3188

g/cm³

Volume

111.40

Å³

Cell a

5.4043

Cell b

5.4043

Cell c

4.4042

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.96	4.6803	5.4	(0,1,-1,0)
18.96	4.6803	5.4	(1,-1,0,0)
18.96	4.6803	5.4	(1,0,-1,0)
27.82	3.2074	14.0	(0,1,-1,1)
27.82	3.2074	14.0	(1,-1,0,1)
27.82	3.2074	14.0	(1,0,-1,1)
33.15	2.7022	5.9	(1,-2,1,0)
33.15	2.7022	5.9	(1,1,-2,0)
33.15	2.7022	5.9	(2,-1,-1,0)
38.47	2.3401	24.0	(0,2,-2,0)
38.47	2.3401	24.0	(2,-2,0,0)
38.47	2.3401	24.0	(2,0,-2,0)
40.98	2.2021	80.5	(0,0,0,2)
43.81	2.0665	100.0	(0,2,-2,1)
43.81	2.0665	100.0	(2,-2,0,1)
43.81	2.0665	100.0	(2,0,-2,1)
45.52	1.9926	2.5	(1,-1,0,2)
45.52	1.9926	1.2	(1,0,-1,2)
53.69	1.7070	3.2	(1,-2,1,2)
53.69	1.7070	3.2	(1,1,-2,2)
53.69	1.7070	3.2	(2,-1,-1,2)
56.02	1.6415	2.1	(1,-3,2,1)
56.02	1.6415	2.1	(2,-3,1,1)
56.02	1.6415	2.1	(1,2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.00874

eV/atom

Energy/atom

-11.44485

eV/atom

Energy above Hull

0.0144

eV/atom

Uncorrected Energy

-42.8337

eV/atom

Volume/atom

13.92

Å³

c/a Ratio

0.8150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3287

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.029880

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)

aaadocnh aaadtwcu aaaekxbi aaaeqdiz aaafbcoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184298

Reference Citation

The crystal structure and related material properties of FeRe3 were obtained from the Materials Project database (MP-ID: mp-1184298, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_FeRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40429596
_cell_length_b   5.40430510
_cell_length_c   4.40422398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe3
_chemical_formula_sum   'Fe2 Re6'
_cell_volume   111.39841336
_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  0.33332953  0.66667341  0.75000000  1.0
  Fe  Fe1  1  0.66665918  0.33331724  0.25000000  1.0
  Re  Re2  1  0.16697595  0.33395210  0.25000000  1.0
  Re  Re3  1  0.66604252  0.83303297  0.25000000  1.0
  Re  Re4  1  0.16699053  0.83303197  0.25000000  1.0
  Re  Re5  1  0.83303163  0.66605278  0.75000000  1.0
  Re  Re6  1  0.33395040  0.16696721  0.75000000  1.0
  Re  Re7  1  0.83302126  0.16697433  0.75000000  1.0

Get direct link