MgCu2P2O9

High-Entropy Materials HEA

MP-ID: mp-1044945 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MgCu2P2O9

MP-ID

mp-1044945

Elements

Sites

Density

3.7290

g/cm³

Volume

636.51

Å³

Cell a

6.2349

Cell b

7.1418

Cell c

14.2944

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
12.38	7.1472	23.1	(0,0,2)
13.86	6.3888	23.2	(0,1,1)
17.56	5.0519	62.8	(0,1,2)
18.89	4.6984	5.1	(1,0,2)
18.89	4.6968	19.4	(1,1,0)
19.90	4.4621	15.2	(1,1,1)
22.43	3.9636	26.7	(0,1,3)
22.65	3.9252	10.2	(1,1,2)
24.92	3.5736	2.2	(0,0,4)
24.94	3.5709	13.3	(0,2,0)
25.71	3.4644	100.0	(0,2,1)
27.92	3.1959	22.7	(0,1,4)
27.93	3.1944	16.4	(0,2,2)
28.63	3.1174	27.8	(2,0,0)
31.30	2.8575	15.8	(0,2,3)
31.30	2.8574	14.8	(2,0,2)
31.46	2.8440	14.6	(1,1,4)
31.47	2.8430	1.1	(1,2,2)
31.94	2.8017	70.5	(2,1,1)
33.77	2.6541	42.7	(0,1,5)
33.79	2.6530	23.4	(2,1,2)
35.54	2.5260	20.4	(0,2,4)
36.68	2.4504	18.0	(2,1,3)
36.80	2.4421	11.0	(1,1,5)

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Energy Properties

Formation Energy/atom

-2.03880

eV/atom

Energy/atom

-6.69534

eV/atom

Energy above Hull

0.0957

eV/atom

Uncorrected Energy

-6.2537

eV/atom

Volume/atom

11.37

Å³

c/a Ratio

2.2927

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.6909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7634

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaectxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044945

Reference Citation

The crystal structure and related material properties of MgCu2P2O9 were obtained from the Materials Project database (MP-ID: mp-1044945, 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_MgCu2P2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23485400
_cell_length_b   7.14181700
_cell_length_c   14.29443900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2P2O9
_chemical_formula_sum   'Mg4 Cu8 P8 O36'
_cell_volume   636.50544270
_cell_formula_units_Z   4
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  0.25000000  0.39632200  0.77656600  1.0
  Mg  Mg1  1  0.25000000  0.10367800  0.27656600  1.0
  Mg  Mg2  1  0.75000000  0.89632200  0.72343400  1.0
  Mg  Mg3  1  0.75000000  0.60367800  0.22343400  1.0
  Cu  Cu4  1  0.25000000  0.85283500  0.87937600  1.0
  Cu  Cu5  1  0.75000000  0.14716500  0.12062400  1.0
  Cu  Cu6  1  0.75000000  0.35283500  0.62062400  1.0
  Cu  Cu7  1  0.25000000  0.64716500  0.37937600  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu9  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.50000000  0.50000000  0.00000000  1.0
  P  P12  1  0.75000000  0.86677700  0.92935700  1.0
  P  P13  1  0.25000000  0.13322300  0.07064300  1.0
  P  P14  1  0.25000000  0.36677700  0.57064300  1.0
  P  P15  1  0.75000000  0.63322300  0.42935700  1.0
  P  P16  1  0.25000000  0.88655300  0.69762400  1.0
  P  P17  1  0.25000000  0.61344700  0.19762400  1.0
  P  P18  1  0.75000000  0.38655300  0.80237600  1.0
  P  P19  1  0.75000000  0.11344700  0.30237600  1.0
  O  O20  1  0.53856900  0.11117400  0.35980700  1.0
  O  O21  1  0.03856900  0.88882600  0.64019300  1.0
  O  O22  1  0.46143100  0.61117400  0.14019300  1.0
  O  O23  1  0.96143100  0.38882600  0.85980700  1.0
  O  O24  1  0.46143100  0.88882600  0.64019300  1.0
  O  O25  1  0.96143100  0.11117400  0.35980700  1.0
  O  O26  1  0.53856900  0.38882600  0.85980700  1.0
  O  O27  1  0.03856900  0.61117400  0.14019300  1.0
  O  O28  1  0.75000000  0.82929000  0.47966300  1.0
  O  O29  1  0.25000000  0.17071000  0.52033700  1.0
  O  O30  1  0.25000000  0.32929000  0.02033700  1.0
  O  O31  1  0.75000000  0.67071000  0.97966300  1.0
  O  O32  1  0.25000000  0.62549400  0.94904700  1.0
  O  O33  1  0.75000000  0.37450600  0.05095300  1.0
  O  O34  1  0.75000000  0.12549400  0.55095300  1.0
  O  O35  1  0.25000000  0.87450600  0.44904700  1.0
  O  O36  1  0.25000000  0.70308300  0.75859200  1.0
  O  O37  1  0.75000000  0.29691700  0.24140800  1.0
  O  O38  1  0.75000000  0.20308300  0.74140800  1.0
  O  O39  1  0.25000000  0.79691700  0.25859200  1.0
  O  O40  1  0.93634300  0.62866000  0.35741600  1.0
  O  O41  1  0.43634300  0.37134000  0.64258400  1.0
  O  O42  1  0.06365700  0.12866000  0.14258400  1.0
  O  O43  1  0.56365700  0.87134000  0.85741600  1.0
  O  O44  1  0.06365700  0.37134000  0.64258400  1.0
  O  O45  1  0.56365700  0.62866000  0.35741600  1.0
  O  O46  1  0.93634300  0.87134000  0.85741600  1.0
  O  O47  1  0.43634300  0.12866000  0.14258400  1.0
  O  O48  1  0.25000000  0.97779300  0.00037500  1.0
  O  O49  1  0.75000000  0.54928900  0.72918400  1.0
  O  O50  1  0.75000000  0.95071100  0.22918400  1.0
  O  O51  1  0.25000000  0.04928900  0.77081600  1.0
  O  O52  1  0.25000000  0.52220700  0.50037500  1.0
  O  O53  1  0.75000000  0.47779300  0.49962500  1.0
  O  O54  1  0.75000000  0.02220700  0.99962500  1.0
  O  O55  1  0.25000000  0.45071100  0.27081600  1.0

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