UMnCrB6

High-Entropy Materials HEA

MP-ID: mp-3246844 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

UMnCrB6

MP-ID

mp-3246844

Elements

Sites

Density

8.4630

g/cm³

Volume

80.41

Å³

Cell a

5.4289

Cell b

5.4289

Cell c

5.4289

α Angle

147.20

β Angle

108.30

γ Angle

81.11

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
17.61	5.0364	100.0	(0,1,-1)
21.54	4.1249	44.3	(1,1,-1)
28.07	3.1794	69.7	(1,-1,1)
31.12	2.8738	81.5	(1,0,-1)
32.42	2.7616	17.7	(0,0,1)
35.57	2.5240	44.9	(1,2,-2)
35.57	2.5240	44.9	(2,1,-1)
35.65	2.5182	18.1	(0,2,-2)
35.65	2.5182	18.1	(2,0,0)
39.26	2.2948	48.9	(1,1,-2)
39.26	2.2948	48.9	(0,2,-1)
42.40	2.1319	23.7	(0,1,-2)
42.40	2.1319	71.2	(2,-1,0)
43.90	2.0625	6.7	(2,2,-2)
44.11	2.0529	15.5	(1,-2,2)
44.25	2.0471	4.2	(2,1,-2)
44.25	2.0471	4.2	(1,2,-1)
52.49	1.7435	3.3	(1,-1,2)
52.92	1.7303	2.9	(1,3,-3)
52.92	1.7303	2.9	(3,1,-1)
53.22	1.7212	1.6	(1,2,-3)
53.22	1.7212	3.2	(3,0,-1)
53.22	1.7212	1.6	(2,1,0)
54.67	1.6788	14.2	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.56367

eV/atom

Energy/atom

-17.64999

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6500

eV/atom

Volume/atom

8.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7837

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034620

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

0.6669

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2494

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246844

Reference Citation

The crystal structure and related material properties of UMnCrB6 were obtained from the Materials Project database (MP-ID: mp-3246844, 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_UMnCrB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42892172
_cell_length_b   5.42892208
_cell_length_c   5.42892300
_cell_angle_alpha   147.19844974
_cell_angle_beta   108.30345707
_cell_angle_gamma   81.10631146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UMnCrB6
_chemical_formula_sum   'U1 Mn1 Cr1 B6'
_cell_volume   80.41329551
_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  0.00001158  0.00001158  0.00000000  1.0
  Mn  Mn1  1  0.65390913  0.15390913  0.50000000  1.0
  Cr  Cr2  1  0.34456842  0.84456942  0.50000000  1.0
  B  B3  1  0.54817029  0.30559352  0.24257677  1.0
  B  B4  1  0.45688821  0.69497588  0.76191334  1.0
  B  B5  1  0.93306254  0.69497588  0.23808666  1.0
  B  B6  1  0.35628113  0.50018704  0.85609409  1.0
  B  B7  1  0.64409295  0.50018704  0.14390591  1.0
  B  B8  1  0.06301674  0.30559352  0.75742323  1.0

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