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UCr5P3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-505155 · Space group: P2_1/m (#11)

Basic Information

Formula
UCr5P3
MP-ID
mp-505155
Elements
3
Sites
18
Density
7.9889
g/cm³
Volume
245.66
ų
Cell a
3.7398
Å
Cell b
6.8691
Å
Cell c
9.6868
Å
α Angle
80.82
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.25 9.5626 2.8 (0,0,1)
13.06 6.7811 7.0 (0,1,0)
14.76 6.0020 29.4 (0,1,1)
17.20 5.1567 47.3 (0,1,-1)
18.56 4.7813 18.2 (0,0,2)
20.96 4.2393 20.7 (0,1,2)
25.58 3.4829 45.6 (1,0,1)
26.29 3.3905 12.1 (0,2,0)
26.45 3.3695 17.7 (0,2,1)
27.23 3.2748 39.2 (1,1,0)
27.99 3.1876 14.1 (0,0,3)
28.11 3.1741 21.4 (1,1,1)
28.99 3.0802 6.7 (0,1,3)
29.32 3.0461 9.8 (0,2,-1)
29.77 3.0010 3.2 (0,2,2)
30.34 2.9457 1.1 (1,0,2)
31.91 2.8045 12.5 (1,1,2)
32.90 2.7223 24.9 (0,1,-3)
34.36 2.6097 39.3 (1,1,-2)
34.79 2.5784 23.7 (0,2,-2)
35.44 2.5329 24.8 (0,2,3)
35.75 2.5119 20.6 (1,2,0)
35.87 2.5033 13.8 (1,2,1)
37.06 2.4259 68.8 (1,0,3)
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Energy Properties

Formation Energy/atom
-0.47815
eV/atom
Energy/atom
-20.73537
eV/atom
Energy above Hull
0.0259
eV/atom
Uncorrected Energy
-20.7354
eV/atom
Volume/atom
13.65
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
1.9214
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.007820
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.556
Element Family
3d-TM
Solute Fraction
0.444
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
4.4805
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.765%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2849
smaller = more stable mixing
VEC
5.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.561
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.691
Family
Interstitial Alloy
Matrix Element
Cr · 0.556

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-505155
Reference Citation

The crystal structure and related material properties of UCr5P3 were obtained from the Materials Project database (MP-ID: mp-505155, 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_UCr5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73978592
_cell_length_b   6.86913272
_cell_length_c   9.68683909
_cell_angle_alpha   80.81514826
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCr5P3
_chemical_formula_sum   'U2 Cr10 P6'
_cell_volume   245.65546158
_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  0.25000000  0.18681291  0.21626871  1.0
  U  U1  1  0.75000000  0.81318709  0.78373129  1.0
  Cr  Cr2  1  0.25000000  0.68212501  0.27494787  1.0
  Cr  Cr3  1  0.75000000  0.31787499  0.72505213  1.0
  Cr  Cr4  1  0.25000000  0.85105131  0.50518123  1.0
  Cr  Cr5  1  0.75000000  0.14894869  0.49481877  1.0
  Cr  Cr6  1  0.25000000  0.45275871  0.91344815  1.0
  Cr  Cr7  1  0.75000000  0.54724129  0.08655185  1.0
  Cr  Cr8  1  0.25000000  0.08388894  0.90161221  1.0
  Cr  Cr9  1  0.75000000  0.91611106  0.09838779  1.0
  Cr  Cr10  1  0.25000000  0.39712710  0.48910234  1.0
  Cr  Cr11  1  0.75000000  0.60287290  0.51089766  1.0
  P  P12  1  0.25000000  0.56826054  0.67665447  1.0
  P  P13  1  0.75000000  0.43173946  0.32334553  1.0
  P  P14  1  0.25000000  0.74762221  0.01335404  1.0
  P  P15  1  0.75000000  0.25237779  0.98664596  1.0
  P  P16  1  0.25000000  0.09883040  0.65326767  1.0
  P  P17  1  0.75000000  0.90116960  0.34673233  1.0
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