CrFe2Sn

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008226 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrFe2Sn

MP-ID

mp-1008226

Elements

Sites

Density

8.6597

g/cm³

Volume

54.15

Å³

Cell a

4.2466

Cell b

4.2466

Cell c

4.2466

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 10)

2θ	d (Å)	I	hkl
25.69	3.4673	12.9	(1,1,1)
29.75	3.0028	4.9	(1,1,0)
42.58	2.1233	100.0	(2,1,1)
50.40	1.8108	7.5	(2,2,1)
52.81	1.7337	1.5	(2,2,2)
61.79	1.5014	15.8	(2,2,0)
68.05	1.3778	3.5	(3,2,2)
70.07	1.3429	2.3	(3,2,1)
77.93	1.2259	31.7	(3,3,2)
83.67	1.1558	3.0	(3,3,3)

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Energy Properties

Formation Energy/atom

0.25435

eV/atom

Energy/atom

-7.39632

eV/atom

Energy above Hull

0.2557

eV/atom

Uncorrected Energy

-7.3963

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0285

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074390

μB/Å³

Elastic Properties

K_VRH

143.331

GPa

G_VRH

22.082

GPa

Young's Modulus E

63.010

GPa

Poisson Ratio ν

0.427

Pugh Ratio K/G

6.491

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-33.224

Lame λ

128.610

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

0.000

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

1.4951

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1065

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacioej aaaduleq aaadydtd aaaetryx aaafxbml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008226

Reference Citation

The crystal structure and related material properties of CrFe2Sn were obtained from the Materials Project database (MP-ID: mp-1008226, 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_CrFe2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24659341
_cell_length_b   4.24659341
_cell_length_c   4.24659341
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Sn
_chemical_formula_sum   'Cr1 Fe2 Sn1'
_cell_volume   54.15107066
_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  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe2  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0

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