Y2FeB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631661 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Y2FeB

MP-ID

mp-631661

Elements

Sites

Density

6.0451

g/cm³

Volume

67.15

Å³

Cell a

4.5624

Cell b

4.5624

Cell c

4.5624

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 12)

2θ	d (Å)	I	hkl
23.89	3.7252	31.9	(1,1,1)
27.65	3.2261	5.5	(1,1,0)
39.50	2.2812	100.0	(2,1,1)
46.69	1.9454	15.9	(2,2,1)
48.90	1.8626	1.5	(2,2,2)
57.10	1.6131	16.2	(2,2,0)
62.77	1.4802	6.5	(3,2,2)
64.60	1.4428	1.8	(3,2,1)
71.65	1.3171	31.7	(3,3,2)
76.76	1.2417	4.8	(2,2,-1)
85.05	1.1406	9.9	(4,2,2)
89.96	1.0906	4.9	(4,3,2)

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Energy Properties

Formation Energy/atom

0.67907

eV/atom

Energy/atom

-6.36283

eV/atom

Energy above Hull

0.9469

eV/atom

Uncorrected Energy

-6.3628

eV/atom

Volume/atom

16.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9992

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014880

μB/Å³

Elastic Properties

K_VRH

84.228

GPa

G_VRH

-180.769

GPa

Young's Modulus E

GPa

Poisson Ratio ν

4.270

Pugh Ratio K/G

-0.466

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-2,154.443

Lame λ

204.741

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

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

0.5489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3651

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.545

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

Y · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-2,154.4430

Homogeneous Poisson ν

4.2700

Homogeneity

4.2700

Related Tasks

Related computation task IDs (5)

aaadefse aaadnzou aaadwnuf aaaetego aaafxews

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631661

Reference Citation

The crystal structure and related material properties of Y2FeB were obtained from the Materials Project database (MP-ID: mp-631661, 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_Y2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56240852
_cell_length_b   4.56240852
_cell_length_c   4.56240852
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2FeB
_chemical_formula_sum   'Y2 Fe1 B1'
_cell_volume   67.15332326
_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
  Y  Y0  1  0.75000000  0.75000000  0.75000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  B  B3  1  0.25000000  0.25000000  0.25000000  1.0

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