UCrB6Mo

High-Entropy Materials HEA

MP-ID: mp-3292424 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

UCrB6Mo

MP-ID

mp-3292424

Elements

Sites

Density

8.9346

g/cm³

Volume

335.16

Å³

Cell a

3.3434

Cell b

8.9080

Cell c

11.2533

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
12.67	6.9846	7.8	(0,1,1)
15.75	5.6266	10.9	(0,0,2)
18.65	4.7571	52.5	(0,1,2)
19.93	4.4540	12.0	(0,2,0)
21.46	4.1414	20.4	(0,2,1)
25.51	3.4923	7.3	(0,2,2)
25.77	3.4571	1.4	(0,1,3)
26.66	3.3434	100.0	(1,0,0)
29.62	3.0157	2.7	(1,1,1)
31.12	2.8742	5.9	(1,0,2)
31.15	2.8711	66.3	(0,3,1)
31.17	2.8691	60.3	(0,2,3)
31.81	2.8133	29.8	(0,0,4)
32.74	2.7354	33.2	(1,1,2)
33.40	2.6827	42.9	(0,1,4)
33.51	2.6739	7.8	(1,2,0)
34.14	2.6261	21.8	(0,3,2)
34.48	2.6015	15.9	(1,2,1)
37.23	2.4151	6.6	(1,2,2)
37.42	2.4033	1.5	(1,1,3)
38.67	2.3282	5.7	(0,3,3)
40.51	2.2270	1.1	(0,4,0)
41.46	2.1782	74.4	(1,3,1)
41.47	2.1773	67.9	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.54756

eV/atom

Energy/atom

-18.89928

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8993

eV/atom

Volume/atom

9.31

Å³

c/a Ratio

3.3658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0391

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032940

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

0.6771

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2358

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfils

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292424

Reference Citation

The crystal structure and related material properties of UCrB6Mo were obtained from the Materials Project database (MP-ID: mp-3292424, 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_UCrB6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34337723
_cell_length_b   8.90803368
_cell_length_c   11.25326381
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCrB6Mo
_chemical_formula_sum   'U4 Cr4 B24 Mo4'
_cell_volume   335.15502158
_cell_formula_units_Z   4
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  0.00000000  0.81845282  0.08711375  1.0
  U  U1  1  0.00000000  0.18154718  0.91288625  1.0
  U  U2  1  0.00000000  0.31845282  0.41288625  1.0
  U  U3  1  0.00000000  0.68154718  0.58711375  1.0
  Cr  Cr4  1  0.00000000  0.14264253  0.18263967  1.0
  Cr  Cr5  1  0.00000000  0.85735747  0.81736033  1.0
  Cr  Cr6  1  0.00000000  0.64264253  0.31736033  1.0
  Cr  Cr7  1  0.00000000  0.35735747  0.68263967  1.0
  B  B8  1  0.50000000  0.05257169  0.06663566  1.0
  B  B9  1  0.50000000  0.94742831  0.93336434  1.0
  B  B10  1  0.50000000  0.55257169  0.43336434  1.0
  B  B11  1  0.50000000  0.44742831  0.56663566  1.0
  B  B12  1  0.50000000  0.25540323  0.08038429  1.0
  B  B13  1  0.50000000  0.74459677  0.91961571  1.0
  B  B14  1  0.50000000  0.75540323  0.41961571  1.0
  B  B15  1  0.50000000  0.24459677  0.58038429  1.0
  B  B16  1  0.50000000  0.29708937  0.23457940  1.0
  B  B17  1  0.50000000  0.70291063  0.76542060  1.0
  B  B18  1  0.50000000  0.79708937  0.26542060  1.0
  B  B19  1  0.50000000  0.20291063  0.73457940  1.0
  B  B20  1  0.50000000  0.12841407  0.31837838  1.0
  B  B21  1  0.50000000  0.87158593  0.68162162  1.0
  B  B22  1  0.50000000  0.62841407  0.18162162  1.0
  B  B23  1  0.50000000  0.37158593  0.81837838  1.0
  B  B24  1  0.50000000  0.47969796  0.28548420  1.0
  B  B25  1  0.50000000  0.52030204  0.71451580  1.0
  B  B26  1  0.50000000  0.97969796  0.21451580  1.0
  B  B27  1  0.50000000  0.02030204  0.78548420  1.0
  B  B28  1  0.50000000  0.09819938  0.47378718  1.0
  B  B29  1  0.50000000  0.90180062  0.52621282  1.0
  B  B30  1  0.50000000  0.59819938  0.02621282  1.0
  B  B31  1  0.50000000  0.40180062  0.97378718  1.0
  Mo  Mo32  1  0.00000000  0.44463479  0.12716129  1.0
  Mo  Mo33  1  0.00000000  0.55536521  0.87283871  1.0
  Mo  Mo34  1  0.00000000  0.94463479  0.37283871  1.0
  Mo  Mo35  1  0.00000000  0.05536521  0.62716129  1.0

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