Ta4CuP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202876 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Ta4CuP

MP-ID

mp-3202876

Elements

Sites

Density

14.4691

g/cm³

Volume

93.91

Å³

Cell a

5.0056

Cell b

5.0056

Cell c

5.0056

α Angle

104.34

β Angle

104.34

γ Angle

120.32

Space Group

I422

Point Group

422

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
20.45	4.3419	5.0	(1,-1,0)
29.09	3.0702	9.1	(1,-1,1)
36.06	2.4908	23.2	(1,1,-1)
37.39	2.4049	33.3	(1,-2,0)
37.39	2.4049	100.0	(2,-1,-1)
41.60	2.1709	4.4	(2,-2,0)
41.81	2.1606	3.7	(0,2,-1)
41.81	2.1606	11.2	(1,1,-2)
46.78	1.9417	6.7	(2,-2,-1)
46.78	1.9417	20.2	(2,-2,1)
46.98	1.9343	19.3	(2,0,0)
60.29	1.5351	1.8	(2,-2,-2)
60.29	1.5351	1.8	(2,-2,2)
60.45	1.5314	7.9	(3,-1,0)
60.45	1.5314	1.1	(2,0,1)
64.37	1.4473	4.3	(3,-3,0)
64.37	1.4473	4.3	(0,0,3)
65.41	1.4269	17.1	(3,-2,1)
65.41	1.4269	2.4	(2,-1,2)
65.71	1.4210	6.5	(0,3,-1)
65.71	1.4210	19.5	(2,1,-3)
68.32	1.3730	2.4	(3,-3,1)
72.30	1.3068	4.9	(1,-3,-1)
72.30	1.3068	4.9	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-0.45878

eV/atom

Energy/atom

-36.16148

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1615

eV/atom

Volume/atom

15.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.5779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2702

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Interstitial Alloy

Matrix Element

Ta · 0.667

Related Tasks

Related computation task IDs (1)

aaahafzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202876

Reference Citation

The crystal structure and related material properties of Ta4CuP were obtained from the Materials Project database (MP-ID: mp-3202876, 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

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Raw CIF Data

# generated using pymatgen
data_Ta4CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00560210
_cell_length_b   5.00560268
_cell_length_c   5.00560202
_cell_angle_alpha   104.33627095
_cell_angle_beta   104.33627012
_cell_angle_gamma   120.31643619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4CuP
_chemical_formula_sum   'Ta4 Cu1 P1'
_cell_volume   93.91323603
_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
  Ta  Ta0  1  0.16039496  0.66039496  0.82079092  1.0
  Ta  Ta1  1  0.33960504  0.16039496  0.50000000  1.0
  Ta  Ta2  1  0.66039496  0.83960504  0.50000000  1.0
  Ta  Ta3  1  0.83960504  0.33960504  0.17920908  1.0
  Cu  Cu4  1  0.75000000  0.75000000  0.00000000  1.0
  P  P5  1  0.25000000  0.25000000  0.00000000  1.0

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