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U3Co7B2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-505344 · Space group: P6_3/mmc (#194)

Basic Information

Formula
U3Co7B2
MP-ID
mp-505344
Elements
3
Sites
24
Density
13.0970
g/cm³
Volume
291.17
ų
Cell a
4.9377
Å
Cell b
4.9377
Å
Cell c
13.7900
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.84 6.8950 50.7 (0,0,0,2)
20.77 4.2762 40.6 (1,0,-1,0)
20.77 4.2762 40.6 (0,1,-1,0)
20.77 4.2762 40.6 (1,-1,0,0)
21.76 4.0843 26.5 (1,0,-1,1)
21.76 4.0843 26.5 (0,1,-1,1)
21.76 4.0843 53.0 (1,0,-1,-1)
21.76 4.0843 53.0 (1,-1,0,1)
24.50 3.6340 4.4 (1,0,-1,2)
24.50 3.6340 2.2 (1,-1,0,-2)
24.50 3.6340 2.2 (1,0,-1,-2)
24.50 3.6340 2.2 (1,-1,0,2)
24.50 3.6340 2.2 (0,1,-1,-2)
25.84 3.4475 60.0 (0,0,0,4)
33.39 2.6839 22.9 (0,1,-1,4)
33.39 2.6839 22.7 (1,0,-1,4)
33.39 2.6839 22.7 (1,-1,0,-4)
33.39 2.6839 22.9 (1,-1,0,4)
33.39 2.6839 22.9 (1,0,-1,-4)
33.39 2.6839 22.7 (0,1,-1,-4)
36.39 2.4688 100.0 (1,1,-2,0)
36.39 2.4688 100.0 (2,-1,-1,0)
36.39 2.4688 100.0 (1,-2,1,0)
38.74 2.3243 16.0 (1,1,-2,2)
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Energy Properties

Formation Energy/atom
-0.34912
eV/atom
Energy/atom
-8.44637
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.1905
eV/atom
Volume/atom
12.13
ų
c/a Ratio
2.7928

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.7752
μB
Mag. Ordering
FiM
Mag. Sites
20
Magnetization/Volume
0.023270
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.583
Element Family
3d-TM
Solute Fraction
0.417
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.8088
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.276%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2390
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.682
Family
Co-based Alloy
Matrix Element
Co · 0.583

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-505344
Reference Citation

The crystal structure and related material properties of U3Co7B2 were obtained from the Materials Project database (MP-ID: mp-505344, 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_U3Co7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93767295
_cell_length_b   4.93766867
_cell_length_c   13.79000668
_cell_angle_alpha   89.99979939
_cell_angle_beta   89.99993506
_cell_angle_gamma   119.99991945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3Co7B2
_chemical_formula_sum   'U6 Co14 B4'
_cell_volume   291.16537335
_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
  U  U0  1  0.33333435  0.66666777  0.24993565  1.0
  U  U1  1  0.66666632  0.33333426  0.75006271  1.0
  U  U2  1  0.33333083  0.66666622  0.02938698  1.0
  U  U3  1  0.66666649  0.33332710  0.52940413  1.0
  U  U4  1  0.66666920  0.33333454  0.97065001  1.0
  U  U5  1  0.33333083  0.66666857  0.47054844  1.0
  Co  Co6  1  -0.00000199  -0.00000005  0.00000468  1.0
  Co  Co7  1  0.99999375  0.99999380  0.49998967  1.0
  Co  Co8  1  0.83458515  0.66916323  0.14684672  1.0
  Co  Co9  1  0.16540437  0.83459764  0.64690967  1.0
  Co  Co10  1  0.66919345  0.83460355  0.64691477  1.0
  Co  Co11  1  0.33083727  0.16541769  0.14684679  1.0
  Co  Co12  1  0.83458015  0.16541619  0.14684734  1.0
  Co  Co13  1  0.16544455  0.33089880  0.85318902  1.0
  Co  Co14  1  0.16544602  0.83455213  0.85318837  1.0
  Co  Co15  1  0.16540188  0.33080739  0.64691451  1.0
  Co  Co16  1  0.66910449  0.83455616  0.85318837  1.0
  Co  Co17  1  0.33087964  0.16543646  0.35306435  1.0
  Co  Co18  1  0.83456121  0.66911997  0.35306301  1.0
  Co  Co19  1  0.83456704  0.16543377  0.35306220  1.0
  B  B20  1  0.00000562  -0.00000389  0.24995528  1.0
  B  B21  1  -0.00000116  0.00000583  0.75002019  1.0
  B  B22  1  0.33332949  0.66667229  0.75004084  1.0
  B  B23  1  0.66666906  0.33333058  0.24996629  1.0
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