MgCu3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041169 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgCu3P3O13

MP-ID

mp-1041169

Elements

Sites

Density

3.7199

g/cm³

Volume

460.55

Å³

Cell a

6.1381

Cell b

7.5670

Cell c

10.0876

α Angle

79.41

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
8.92	9.9158	29.2	(0,0,1)
13.50	6.5566	13.1	(0,1,1)
16.99	5.2191	39.8	(1,0,1)
17.89	4.9579	8.7	(0,0,2)
18.74	4.7342	7.9	(1,1,0)
19.61	4.5272	100.0	(0,1,2)
19.81	4.4809	13.8	(1,1,1)
21.73	4.0903	1.9	(1,1,-1)
23.32	3.8146	24.6	(0,1,-2)
23.93	3.7190	35.2	(0,2,0)
23.96	3.7138	27.7	(0,2,1)
24.43	3.6434	1.0	(1,1,2)
26.98	3.3053	9.7	(0,0,3)
27.11	3.2891	50.5	(0,2,-1)
27.20	3.2783	3.7	(0,2,2)
27.44	3.2503	5.5	(0,1,3)
27.53	3.2399	4.3	(1,1,-2)
28.05	3.1807	5.9	(1,2,0)
29.10	3.0690	55.9	(2,0,0)
30.49	2.9318	24.2	(2,0,1)
30.72	2.9102	22.7	(1,0,3)
30.92	2.8917	7.6	(1,2,2)
31.14	2.8724	7.6	(1,1,3)
31.54	2.8370	20.2	(2,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.96492

eV/atom

Energy/atom

-6.68982

eV/atom

Energy above Hull

0.0969

eV/atom

Uncorrected Energy

-6.2433

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.6435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.7864

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7358

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.517

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgfn aaadzove

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041169

Reference Citation

The crystal structure and related material properties of MgCu3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041169, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgCu3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13806300
_cell_length_b   7.56695700
_cell_length_c   10.08761326
_cell_angle_alpha   79.41029745
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu3P3O13
_chemical_formula_sum   'Mg2 Cu6 P6 O26'
_cell_volume   460.55402825
_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
  Mg  Mg0  1  0.75000000  0.35627600  0.17821900  1.0
  Mg  Mg1  1  0.25000000  0.64372400  0.82178100  1.0
  Cu  Cu2  1  0.25000000  0.64918300  0.20298200  1.0
  Cu  Cu3  1  0.75000000  0.35081700  0.79701800  1.0
  Cu  Cu4  1  0.25000000  0.23856900  0.43082400  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.75000000  0.76143100  0.56917600  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.78961700  0.48880000  1.0
  P  P9  1  0.75000000  0.21038300  0.51120000  1.0
  P  P10  1  0.25000000  0.26242600  0.75933900  1.0
  P  P11  1  0.75000000  0.73757400  0.24066100  1.0
  P  P12  1  0.75000000  0.68007800  0.88746900  1.0
  P  P13  1  0.25000000  0.31992200  0.11253100  1.0
  O  O14  1  0.75000000  0.62035100  0.74565300  1.0
  O  O15  1  0.56214100  0.24898500  0.40351400  1.0
  O  O16  1  0.25000000  0.20002000  0.62534800  1.0
  O  O17  1  0.53508700  0.78583600  0.89362600  1.0
  O  O18  1  0.75000000  0.35604600  0.59955000  1.0
  O  O19  1  0.75000000  0.11911600  0.90436900  1.0
  O  O20  1  0.25000000  0.64395400  0.40045000  1.0
  O  O21  1  0.03508700  0.21416400  0.10637400  1.0
  O  O22  1  0.25000000  0.97498400  0.39923400  1.0
  O  O23  1  0.75000000  0.02501600  0.60076600  1.0
  O  O24  1  0.06254800  0.38833100  0.78867100  1.0
  O  O25  1  0.25000000  0.88088400  0.09563100  1.0
  O  O26  1  0.56254800  0.61166900  0.21132900  1.0
  O  O27  1  0.75000000  0.49497400  0.98019900  1.0
  O  O28  1  0.75000000  0.79998000  0.37465200  1.0
  O  O29  1  0.46491300  0.21416400  0.10637400  1.0
  O  O30  1  0.93785900  0.24898500  0.40351400  1.0
  O  O31  1  0.43785900  0.75101500  0.59648600  1.0
  O  O32  1  0.43745200  0.38833100  0.78867100  1.0
  O  O33  1  0.25000000  0.37964900  0.25434700  1.0
  O  O34  1  0.75000000  0.91227400  0.12870400  1.0
  O  O35  1  0.25000000  0.08772600  0.87129600  1.0
  O  O36  1  0.93745200  0.61166900  0.21132900  1.0
  O  O37  1  0.96491300  0.78583600  0.89362600  1.0
  O  O38  1  0.06214100  0.75101500  0.59648600  1.0
  O  O39  1  0.25000000  0.50502600  0.01980100  1.0

Get direct link