UCuP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30534 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

UCuP2

MP-ID

mp-30534

Elements

Sites

Density

8.8935

g/cm³

Volume

135.75

Å³

Cell a

9.9040

Cell b

9.9040

Cell c

9.9040

α Angle

158.04

β Angle

158.04

γ Angle

31.25

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
9.27	9.5380	1.4	(1,1,-1)
18.61	4.7690	20.4	(2,2,-2)
24.05	3.7009	82.1	(1,0,-1)
27.49	3.2445	14.5	(2,1,-2)
28.07	3.1793	8.9	(3,3,-3)
33.40	2.6826	79.6	(3,2,-3)
33.60	2.6676	17.4	(1,-1,0)
34.93	2.5690	5.1	(2,0,-1)
37.73	2.3845	15.5	(4,4,-4)
38.67	2.3281	100.0	(3,1,-2)
44.33	2.0436	1.8	(4,2,-3)
47.67	1.9076	2.6	(5,5,-5)
48.25	1.8863	32.4	(1,-1,1)
49.31	1.8479	31.6	(5,4,-5)
51.40	1.7778	1.1	(5,3,-4)
52.14	1.7541	6.7	(3,1,-3)
54.61	1.6806	19.1	(2,-1,-1)
56.43	1.6307	4.5	(3,0,-2)
56.75	1.6223	5.4	(4,2,-4)
59.58	1.5517	13.1	(6,4,-5)
59.95	1.5430	30.7	(4,1,-3)
62.81	1.4794	14.0	(5,3,-5)
68.63	1.3676	8.2	(7,6,-7)
68.74	1.3656	5.4	(7,5,-6)

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Energy Properties

Formation Energy/atom

-0.79183

eV/atom

Energy/atom

-27.99008

eV/atom

Energy above Hull

0.0253

eV/atom

Uncorrected Energy

-27.9901

eV/atom

Volume/atom

16.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5874

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033790

μB/Å³

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

1.0490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3308

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.452

Family

Interstitial Alloy

Matrix Element

P · 0.500

Related Tasks

Related computation task IDs (5)

aaadnewm aaaerjkc aaaezwkl aaafixrd aaaganot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30534

Reference Citation

The crystal structure and related material properties of UCuP2 were obtained from the Materials Project database (MP-ID: mp-30534, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_UCuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90399787
_cell_length_b   9.90399787
_cell_length_c   9.90399787
_cell_angle_alpha   158.04096597
_cell_angle_beta   158.04096597
_cell_angle_gamma   31.25098901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCuP2
_chemical_formula_sum   'U2 Cu2 P4'
_cell_volume   135.74876720
_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  0.88967144  0.88967144  0.00000000  1.0
  U  U1  1  0.11032856  0.11032856  -0.00000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  P  P4  1  0.00000000  0.50000000  0.50000000  1.0
  P  P5  1  0.50000000  0.00000000  0.50000000  1.0
  P  P6  1  0.67342309  0.67342309  -0.00000000  1.0
  P  P7  1  0.32657691  0.32657691  0.00000000  1.0

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