La3Cu4(P2O)2

High-Entropy Materials HEA

MP-ID: mp-6309 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

La3Cu4(P2O)2

MP-ID

mp-6309

Elements

Sites

Density

6.2246

g/cm³

Volume

220.56

Å³

Cell a

13.7508

Cell b

13.7508

Cell c

13.7508

α Angle

163.06

β Angle

163.06

γ Angle

24.04

Space Group

I4/mmm

Point Group

4/mmm

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
6.57	13.4493	2.7	(1,1,-1)
13.17	6.7247	3.1	(2,2,-2)
19.80	4.4831	2.7	(3,3,-3)
22.20	4.0045	1.7	(1,0,0)
24.11	3.6907	58.3	(2,1,-1)
27.57	3.2354	21.1	(3,2,-2)
31.24	2.8635	12.4	(0,0,1)
31.95	2.8008	7.0	(1,1,0)
32.11	2.7875	100.0	(4,3,-3)
33.31	2.6899	29.6	(5,5,-5)
34.03	2.6346	59.2	(2,2,-1)
37.26	2.4133	78.1	(3,3,-2)
43.22	2.0933	3.3	(6,5,-5)
44.76	2.0248	65.2	(1,-1,1)
46.31	1.9605	1.2	(5,5,-4)
47.31	1.9213	1.2	(7,7,-7)
49.47	1.8426	18.8	(7,6,-6)
51.48	1.7752	16.0	(2,1,0)
51.80	1.7651	22.7	(6,6,-5)
53.38	1.7164	6.5	(3,2,-1)
56.14	1.6382	39.7	(4,3,-2)
56.92	1.6177	25.6	(6,4,-4)
57.79	1.5955	17.1	(7,7,-6)
63.08	1.4738	9.9	(9,8,-8)

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Energy Properties

Formation Energy/atom

-1.54230

eV/atom

Energy/atom

-6.37020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2645

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

Total Mag. Moment

0.0463

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.308

Element Family

3d-TM

Solute Fraction

0.692

Interstitial Fraction

0.308

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3517

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2379

J/mol·K

Ω Parameter

0.2564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7200

smaller = more stable mixing

VEC

6.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadaotc aaadmxhu aaadrjvb aaaetpdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6309

Reference Citation

The crystal structure and related material properties of La3Cu4(P2O)2 were obtained from the Materials Project database (MP-ID: mp-6309, 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_La3Cu4(P2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.75078563
_cell_length_b   13.75078563
_cell_length_c   13.75078563
_cell_angle_alpha   163.06464605
_cell_angle_beta   163.06464605
_cell_angle_gamma   24.03904736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Cu4(P2O)2
_chemical_formula_sum   'La3 Cu4 P4 O2'
_cell_volume   220.56395760
_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
  La  La0  1  0.29596300  0.29596300  0.00000000  1.0
  La  La1  1  0.70403700  0.70403700  0.00000000  1.0
  La  La2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.90613100  0.40613100  0.50000000  1.0
  Cu  Cu4  1  0.59386900  0.09386900  0.50000000  1.0
  Cu  Cu5  1  0.09386900  0.59386900  0.50000000  1.0
  Cu  Cu6  1  0.40613100  0.90613100  0.50000000  1.0
  P  P7  1  0.45797500  0.45797500  0.00000000  1.0
  P  P8  1  0.13809600  0.13809600  0.00000000  1.0
  P  P9  1  0.86190400  0.86190400  0.00000000  1.0
  P  P10  1  0.54202500  0.54202500  0.00000000  1.0
  O  O11  1  0.25000000  0.75000000  0.50000000  1.0
  O  O12  1  0.75000000  0.25000000  0.50000000  1.0

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