UCrFeB6

High-Entropy Materials HEA

MP-ID: mp-3252427 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

UCrFeB6

MP-ID

mp-3252427

Elements

Sites

Density

8.5885

g/cm³

Volume

79.41

Å³

Cell a

5.3891

Cell b

5.3891

Cell c

5.3891

α Angle

146.67

β Angle

109.04

γ Angle

80.69

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.82	4.9769	96.4	(0,1,-1)
21.64	4.1074	44.2	(1,1,-1)
28.54	3.1278	69.3	(1,-1,1)
30.91	2.8927	85.4	(1,0,-1)
32.31	2.7710	17.3	(1,-1,0)
35.80	2.5085	91.0	(1,2,-2)
36.09	2.4884	35.4	(0,2,-2)
39.22	2.2971	100.0	(1,1,-2)
42.57	2.1237	96.3	(2,-1,0)
44.10	2.0537	6.6	(2,2,-2)
44.19	2.0496	4.1	(2,1,-2)
44.19	2.0496	4.1	(1,2,-1)
44.85	2.0211	7.4	(1,-2,2)
44.85	2.0211	7.4	(2,-1,1)
52.97	1.7286	3.1	(2,-2,1)
53.37	1.7167	5.5	(1,3,-3)
53.45	1.7143	4.6	(1,2,-3)
53.45	1.7143	1.5	(2,1,0)
55.38	1.6590	14.1	(0,3,-3)
55.38	1.6590	14.1	(3,0,0)
55.71	1.6499	11.9	(2,2,-3)
55.71	1.6499	35.8	(3,1,-2)
57.88	1.5932	21.6	(0,2,-3)
57.88	1.5932	7.2	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.47281

eV/atom

Energy/atom

-17.52913

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5291

eV/atom

Volume/atom

8.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0451

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.6758

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.190%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2237

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252427

Reference Citation

The crystal structure and related material properties of UCrFeB6 were obtained from the Materials Project database (MP-ID: mp-3252427, 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_UCrFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38905570
_cell_length_b   5.38905608
_cell_length_c   5.38905630
_cell_angle_alpha   146.67218755
_cell_angle_beta   109.04258708
_cell_angle_gamma   80.68793985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCrFeB6
_chemical_formula_sum   'U1 Cr1 Fe1 B6'
_cell_volume   79.41320935
_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
  U  U0  1  0.50157707  0.00157707  0.50000000  1.0
  Cr  Cr1  1  0.84348826  0.84348826  0.00000000  1.0
  Fe  Fe2  1  0.15253582  0.15253582  1.00000000  1.0
  B  B3  1  0.85729651  0.50040607  0.35689144  1.0
  B  B4  1  0.14351464  0.50040607  0.64310856  1.0
  B  B5  1  0.96126150  0.69554351  0.26571699  1.0
  B  B6  1  0.05106667  0.30525084  0.74581583  1.0
  B  B7  1  0.55943401  0.30525084  0.25418417  1.0
  B  B8  1  0.42982652  0.69554351  0.73428301  1.0

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