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UMnFeB6

High-Entropy Materials HEA

MP-ID: mp-3245007 · Space group: Imm2 (#44)

Basic Information

Formula
UMnFeB6
MP-ID
mp-3245007
Elements
4
Sites
9
Density
8.6559
g/cm³
Volume
79.36
ų
Cell a
5.3808
Å
Cell b
5.3808
Å
Cell c
5.3808
Å
α Angle
146.46
°
β Angle
109.31
°
γ Angle
80.55
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.88 4.9608 93.2 (1,0,0)
21.65 4.1052 43.7 (1,1,-1)
28.68 3.1129 69.1 (1,-1,1)
30.79 2.9043 87.0 (1,0,-1)
32.22 2.7787 16.8 (0,0,1)
35.84 2.5054 91.5 (2,1,-1)
36.22 2.4804 34.9 (2,0,0)
39.15 2.3011 100.0 (1,1,-2)
42.57 2.1236 96.8 (2,-1,0)
44.11 2.0531 7.8 (2,1,-2)
44.12 2.0526 6.4 (2,2,-2)
45.06 2.0120 14.2 (2,-1,1)
53.08 1.7254 1.4 (1,-1,2)
53.08 1.7254 1.4 (2,-2,1)
53.46 1.7139 4.4 (3,0,-1)
53.46 1.7139 1.5 (0,3,-2)
53.47 1.7136 5.2 (3,1,-1)
55.58 1.6536 28.1 (3,0,0)
55.67 1.6510 24.3 (3,1,-2)
55.67 1.6510 24.3 (2,2,-1)
57.98 1.5906 21.5 (0,2,-3)
57.98 1.5906 7.2 (1,-3,2)
58.09 1.5878 9.0 (3,2,-2)
59.38 1.5564 12.1 (2,-2,2)
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Energy Properties

Formation Energy/atom
-0.49795
eV/atom
Energy/atom
-17.51094
eV/atom
Energy above Hull
0.0002
eV/atom
Uncorrected Energy
-17.5109
eV/atom
Volume/atom
8.82
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.9549
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.037230
μB/ų

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
0.7358
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2390
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.704
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245007
Reference Citation

The crystal structure and related material properties of UMnFeB6 were obtained from the Materials Project database (MP-ID: mp-3245007, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_UMnFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38082072
_cell_length_b   5.38082020
_cell_length_c   5.38082058
_cell_angle_alpha   146.45998690
_cell_angle_beta   109.30775703
_cell_angle_gamma   80.55258572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UMnFeB6
_chemical_formula_sum   'U1 Mn1 Fe1 B6'
_cell_volume   79.35962863
_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  0.50165670  0.00165670  0.50000000  1.0
  Mn  Mn1  1  0.84474683  0.84474683  0.00000000  1.0
  Fe  Fe2  1  0.15264135  0.15264135  1.00000000  1.0
  B  B3  1  0.85647179  0.50009286  0.35637894  1.0
  B  B4  1  0.14371392  0.50009286  0.64362106  1.0
  B  B5  1  0.96091096  0.69629213  0.26461883  1.0
  B  B6  1  0.04618628  0.30409307  0.74209321  1.0
  B  B7  1  0.56199986  0.30409307  0.25790679  1.0
  B  B8  1  0.43167230  0.69629213  0.73538117  1.0
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