CrFe3

传统材料 TRA

MP-ID: mp-1018081 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CrFe3

MP-ID

mp-1018081

Elements

Sites

Density

8.0523

g/cm³

Volume

45.27

Å³

Cell a

3.5640

Cell b

3.5640

Cell c

3.5640

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 3)

2θ	d (Å)	I	hkl
44.01	2.0577	100.0	(1,1,1)
51.27	1.7820	46.0	(2,0,0)
75.44	1.2601	26.0	(2,2,0)

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Energy Properties

Formation Energy/atom

0.05000

eV/atom

Energy/atom

-8.71577

eV/atom

Energy above Hull

0.0500

eV/atom

Uncorrected Energy

-8.7158

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1870

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.070400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.898

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaadnpea aaadwmfe aaadxzzp aaaetqlo aaafxbhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018081

Reference Citation

The crystal structure and related material properties of CrFe3 were obtained from the Materials Project database (MP-ID: mp-1018081, 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_CrFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56403000
_cell_length_b   3.56403000
_cell_length_c   3.56403000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe3
_chemical_formula_sum   'Cr1 Fe3'
_cell_volume   45.27141334
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0

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