YFeCo3B

High-Entropy Materials HEA

MP-ID: mp-1101797 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YFeCo3B

MP-ID

mp-1101797

Elements

Sites

Density

7.3672

g/cm³

Volume

149.83

Å³

Cell a

5.0347

Cell b

5.0347

Cell c

6.8251

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
24.22	3.6744	1.8	(1,0,-1,1)
33.34	2.6873	79.5	(1,0,-1,2)
35.67	2.5174	23.6	(2,-1,-1,0)
38.10	2.3618	18.3	(2,-1,-1,1)
39.61	2.2750	18.2	(0,0,0,3)
41.42	2.1801	100.0	(2,0,-2,0)
43.58	2.0767	8.8	(2,0,-2,1)
43.58	2.0767	4.4	(0,2,-2,1)
44.74	2.0258	40.3	(2,-1,-1,2)
44.74	2.0258	80.5	(1,1,-2,2)
44.94	2.0170	11.0	(1,0,-1,3)
49.62	1.8372	22.7	(2,0,-2,2)
53.72	1.7063	18.4	(0,0,0,4)
58.65	1.5741	9.2	(2,0,-2,3)
62.60	1.4840	24.4	(3,-1,-2,2)
64.07	1.4534	3.9	(3,0,-3,0)
65.68	1.4215	2.2	(3,0,-3,1)
65.68	1.4215	1.1	(0,3,-3,1)
66.16	1.4124	11.0	(2,-1,-1,4)
68.77	1.3650	1.5	(0,0,0,5)
70.02	1.3437	19.4	(2,0,-2,4)
70.41	1.3372	28.5	(3,0,-3,2)
70.57	1.3346	5.1	(3,-1,-2,3)
75.54	1.2587	29.6	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.29906

eV/atom

Energy/atom

-7.47552

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.4755

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.3556

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.8009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.5298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2625

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.601

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaeiumk aaaezikc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101797

Reference Citation

The crystal structure and related material properties of YFeCo3B were obtained from the Materials Project database (MP-ID: mp-1101797, 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_YFeCo3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03469200
_cell_length_b   5.03469185
_cell_length_c   6.82510700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeCo3B
_chemical_formula_sum   'Y2 Fe2 Co6 B2'
_cell_volume   149.82555458
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.66666700  0.33333300  0.00000000  1.0
  Fe  Fe3  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co4  1  0.50000000  0.50000000  0.71395800  1.0
  Co  Co5  1  0.50000000  0.00000000  0.71395800  1.0
  Co  Co6  1  0.00000000  0.50000000  0.71395800  1.0
  Co  Co7  1  0.50000000  0.50000000  0.28604200  1.0
  Co  Co8  1  0.50000000  0.00000000  0.28604200  1.0
  Co  Co9  1  0.00000000  0.50000000  0.28604200  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

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