Fe2Re3

传统材料 TRA

MP-ID: mp-639789 · Space group: P4_132 (#213)

Materials Project API

Basic Information

Formula

Fe2Re3

MP-ID

mp-639789

Elements

Sites

Density

16.7460

g/cm³

Volume

265.87

Å³

Cell a

6.4302

Cell b

6.4302

Cell c

6.4302

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_132

Point Group

432

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
19.52	4.5469	8.5	(0,1,1)
19.52	4.5469	8.5	(1,1,0)
19.52	4.5469	8.5	(1,0,-1)
19.52	4.5468	8.5	(1,0,1)
19.52	4.5468	17.0	(1,-1,0)
23.97	3.7125	31.2	(1,1,1)
23.97	3.7125	31.2	(1,-1,-1)
23.97	3.7125	31.2	(1,1,-1)
23.97	3.7125	31.2	(1,-1,1)
31.10	2.8757	18.8	(0,1,2)
31.10	2.8757	18.8	(0,2,1)
31.10	2.8757	18.8	(1,2,0)
31.10	2.8757	18.8	(1,0,-2)
31.10	2.8757	18.8	(2,1,0)
31.10	2.8757	18.8	(2,0,-1)
31.10	2.8757	18.8	(1,0,2)
31.10	2.8757	56.5	(2,0,1)
31.10	2.8757	18.8	(0,2,-1)
31.10	2.8757	18.8	(2,-1,0)
34.16	2.6251	12.8	(1,2,1)
34.16	2.6251	12.8	(1,-1,-2)
34.16	2.6251	12.8	(1,1,2)
34.16	2.6251	12.8	(2,1,-1)
34.16	2.6251	12.8	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.00912

eV/atom

Energy/atom

-10.86600

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1103

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.3679

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057800

μB/Å³

Elastic Properties

K_VRH

0.001

GPa

G_VRH

0.001

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

1.667

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

20,167.771

Lame λ

0.001

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Binary Alloy

Matrix Element

Re · 0.600

Related Tasks

Related computation task IDs (5)

aaadpesi aaadteqf aaaeskwj aaafrwvs aaagbkfd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639789

Reference Citation

The crystal structure and related material properties of Fe2Re3 were obtained from the Materials Project database (MP-ID: mp-639789, 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_Fe2Re3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43019807
_cell_length_b   6.43020859
_cell_length_c   6.43021257
_cell_angle_alpha   89.99942252
_cell_angle_beta   90.00032068
_cell_angle_gamma   89.99955056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Re3
_chemical_formula_sum   'Fe8 Re12'
_cell_volume   265.87330981
_cell_formula_units_Z   4
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  0.18937295  0.81065000  0.31060660  1.0
  Fe  Fe1  1  0.31064002  0.18935473  0.81063210  1.0
  Fe  Fe2  1  0.81062975  0.31060990  0.18933059  1.0
  Fe  Fe3  1  0.68935630  0.68936637  0.68936525  1.0
  Fe  Fe4  1  0.56064966  0.43935236  0.93935418  1.0
  Fe  Fe5  1  0.43938848  0.93936684  0.56062778  1.0
  Fe  Fe6  1  0.93935376  0.56061747  0.43934983  1.0
  Fe  Fe7  1  0.06062516  0.06064571  0.06060828  1.0
  Re  Re8  1  0.80107613  0.94896064  0.37503688  1.0
  Re  Re9  1  0.69894578  0.05103567  0.87503755  1.0
  Re  Re10  1  0.19893456  0.44893473  0.12498115  1.0
  Re  Re11  1  0.30104550  0.55107293  0.62502098  1.0
  Re  Re12  1  0.94898164  0.37504046  0.80106806  1.0
  Re  Re13  1  0.05107809  0.87500031  0.69893915  1.0
  Re  Re14  1  0.44891778  0.12503415  0.19896180  1.0
  Re  Re15  1  0.55102707  0.62495891  0.30106909  1.0
  Re  Re16  1  0.37504921  0.80109630  0.94895927  1.0
  Re  Re17  1  0.87496777  0.69898363  0.05107011  1.0
  Re  Re18  1  0.12496034  0.19889756  0.44893962  1.0
  Re  Re19  1  0.62500106  0.30102332  0.55104073  1.0

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