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HoCuP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30195 · Space group: P4/nmm (#129)

Basic Information

Formula
HoCuP2
MP-ID
mp-30195
Elements
3
Sites
8
Density
7.2802
g/cm³
Volume
132.49
ų
Cell a
3.6950
Å
Cell b
3.6950
Å
Cell c
9.7035
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
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
9.11 9.7035 17.8 (0,0,1)
18.29 4.8518 13.7 (0,0,2)
25.80 3.4532 100.0 (1,0,1)
27.58 3.2345 4.8 (0,0,3)
30.41 2.9396 16.6 (1,0,2)
34.32 2.6128 5.7 (1,-1,0)
34.32 2.6128 5.7 (1,1,0)
35.58 2.5229 2.0 (1,-1,1)
35.58 2.5229 2.0 (1,1,1)
36.93 2.4338 54.8 (1,0,3)
37.06 2.4259 26.3 (0,0,4)
39.16 2.3004 66.1 (1,-1,2)
39.16 2.3004 66.1 (1,1,2)
44.69 2.0279 11.4 (1,0,4)
49.33 1.8475 19.8 (0,2,0)
49.33 1.8475 19.8 (2,0,0)
53.04 1.7266 2.0 (0,2,2)
53.04 1.7266 2.0 (2,0,2)
53.32 1.7181 10.1 (0,1,5)
53.32 1.7181 10.1 (1,0,5)
56.49 1.6290 6.0 (1,-2,1)
56.49 1.6290 6.0 (2,-1,1)
56.49 1.6290 6.0 (1,2,1)
56.49 1.6290 6.0 (2,1,1)
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Energy Properties

Formation Energy/atom
-0.96702
eV/atom
Energy/atom
-16.40010
eV/atom
Energy above Hull
0.0314
eV/atom
Uncorrected Energy
-16.4001
eV/atom
Volume/atom
16.56
ų
c/a Ratio
2.6261

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.1505
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.332%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3921
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.448
Family
Interstitial Alloy
Matrix Element
P · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30195
Reference Citation

The crystal structure and related material properties of HoCuP2 were obtained from the Materials Project database (MP-ID: mp-30195, 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_HoCuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69504066
_cell_length_b   3.69504169
_cell_length_c   9.70349507
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00007903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCuP2
_chemical_formula_sum   'Ho2 Cu2 P4'
_cell_volume   132.48501325
_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
  Ho  Ho0  1  0.75000000  0.25000000  0.23097993  1.0
  Ho  Ho1  1  0.25000000  0.75000000  0.76901907  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.50000000  1.0
  Cu  Cu3  1  0.75000000  0.75000000  0.50000000  1.0
  P  P4  1  0.75000000  0.75000000  0.00000000  1.0
  P  P5  1  0.25000000  0.25000000  0.00000000  1.0
  P  P6  1  0.25000000  0.75000000  0.34555845  1.0
  P  P7  1  0.75000000  0.25000000  0.65444155  1.0
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