CrFe2Si

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018068 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrFe2Si

MP-ID

mp-1018068

Elements

Sites

Density

7.2898

g/cm³

Volume

43.68

Å³

Cell a

3.9532

Cell b

3.9532

Cell c

3.9532

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
27.64	3.2277	4.5	(1,1,1)
32.02	2.7953	4.5	(1,1,0)
45.91	1.9766	100.0	(2,1,1)
54.43	1.6856	1.6	(2,2,1)
57.07	1.6139	1.1	(2,2,2)
66.95	1.3977	14.7	(2,2,0)
76.15	1.2501	1.2	(3,2,1)
84.99	1.1412	29.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.23806

eV/atom

Energy/atom

-8.24266

eV/atom

Energy above Hull

0.0723

eV/atom

Uncorrected Energy

-8.2604

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045780

μB/Å³

Elastic Properties

K_VRH

227.075

GPa

G_VRH

-57.475

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-3.951

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.794

Lame λ

265.392

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0885

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqlh aaadulgq aaadxzpw aaaetqrt aaafisfz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018068

Reference Citation

The crystal structure and related material properties of CrFe2Si were obtained from the Materials Project database (MP-ID: mp-1018068, 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_CrFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95316248
_cell_length_b   3.95316248
_cell_length_c   3.95316248
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Si
_chemical_formula_sum   'Cr1 Fe2 Si1'
_cell_volume   43.68365796
_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  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.50000000  1.0

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