MgAg3P3O13

High-Entropy Materials HEA

MP-ID: mp-1040985 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgAg3P3O13

MP-ID

mp-1040985

Elements

Sites

Density

3.9830

g/cm³

Volume

541.00

Å³

Cell a

6.4566

Cell b

7.9628

Cell c

10.6245

α Angle

82.07

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
8.40	10.5228	19.2	(0,0,1)
13.07	6.7756	40.5	(0,1,1)
16.11	5.5032	55.1	(1,0,1)
16.85	5.2614	11.4	(0,0,2)
17.75	4.9959	5.0	(1,1,0)
18.94	4.6855	100.0	(0,1,2)
18.99	4.6742	29.7	(1,1,1)
21.56	4.1220	12.3	(0,1,-2)
22.55	3.9433	23.0	(0,2,0)
22.97	3.8723	30.3	(0,2,1)
23.46	3.7922	3.8	(1,1,2)
25.19	3.5357	53.9	(0,2,-1)
25.39	3.5076	4.2	(0,0,3)
25.64	3.4743	8.6	(1,1,-2)
26.31	3.3878	4.0	(0,2,2)
26.35	3.3830	6.4	(0,1,3)
26.49	3.3653	3.7	(1,2,0)
26.85	3.3209	2.1	(1,2,1)
27.63	3.2283	39.4	(2,0,0)
28.79	3.1011	5.1	(1,2,-1)
28.93	3.0863	32.0	(2,0,1)
28.97	3.0821	9.1	(1,0,3)
29.26	3.0523	79.2	(0,1,-3)
29.78	2.9999	7.1	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.77903

eV/atom

Energy/atom

-6.31549

eV/atom

Energy above Hull

0.0943

eV/atom

Uncorrected Energy

-5.8689

eV/atom

Volume/atom

13.52

Å³

c/a Ratio

1.6455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3698

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002530

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

0.5959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7296

smaller = more stable mixing

VEC

5.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.385

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachfyf aaaefjjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040985

Reference Citation

The crystal structure and related material properties of MgAg3P3O13 were obtained from the Materials Project database (MP-ID: mp-1040985, 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_MgAg3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45655000
_cell_length_b   7.96275600
_cell_length_c   10.62444887
_cell_angle_alpha   82.06675213
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAg3P3O13
_chemical_formula_sum   'Mg2 Ag6 P6 O26'
_cell_volume   540.99583552
_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  0.38495200  0.15922100  1.0
  Mg  Mg1  1  0.25000000  0.61504800  0.84077900  1.0
  Ag  Ag2  1  0.25000000  0.66441400  0.21357200  1.0
  Ag  Ag3  1  0.75000000  0.33558600  0.78642800  1.0
  Ag  Ag4  1  0.25000000  0.25805400  0.43135500  1.0
  Ag  Ag5  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag6  1  0.75000000  0.74194600  0.56864500  1.0
  Ag  Ag7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.77340800  0.50277400  1.0
  P  P9  1  0.75000000  0.22659200  0.49722600  1.0
  P  P10  1  0.25000000  0.26309700  0.75678900  1.0
  P  P11  1  0.75000000  0.73690300  0.24321100  1.0
  P  P12  1  0.75000000  0.67048500  0.88734100  1.0
  P  P13  1  0.25000000  0.32951500  0.11265900  1.0
  O  O14  1  0.75000000  0.60913500  0.75140500  1.0
  O  O15  1  0.56924600  0.25430300  0.39748700  1.0
  O  O16  1  0.25000000  0.19498200  0.63019200  1.0
  O  O17  1  0.54131200  0.76721100  0.89120900  1.0
  O  O18  1  0.75000000  0.37603400  0.57745100  1.0
  O  O19  1  0.75000000  0.11021400  0.90597000  1.0
  O  O20  1  0.25000000  0.62396600  0.42254900  1.0
  O  O21  1  0.04131200  0.23278900  0.10879100  1.0
  O  O22  1  0.25000000  0.93966600  0.41437400  1.0
  O  O23  1  0.75000000  0.06033400  0.58562600  1.0
  O  O24  1  0.07207300  0.38888600  0.78123500  1.0
  O  O25  1  0.25000000  0.88978600  0.09403000  1.0
  O  O26  1  0.57207300  0.61111400  0.21876500  1.0
  O  O27  1  0.75000000  0.50576500  0.98098100  1.0
  O  O28  1  0.75000000  0.80501800  0.36980800  1.0
  O  O29  1  0.45868800  0.23278900  0.10879100  1.0
  O  O30  1  0.93075400  0.25430300  0.39748700  1.0
  O  O31  1  0.43075400  0.74569700  0.60251300  1.0
  O  O32  1  0.42792700  0.38888600  0.78123500  1.0
  O  O33  1  0.25000000  0.39086500  0.24859500  1.0
  O  O34  1  0.75000000  0.89444100  0.14024800  1.0
  O  O35  1  0.25000000  0.10555900  0.85975200  1.0
  O  O36  1  0.92792700  0.61111400  0.21876500  1.0
  O  O37  1  0.95868800  0.76721100  0.89120900  1.0
  O  O38  1  0.06924600  0.74569700  0.60251300  1.0
  O  O39  1  0.25000000  0.49423500  0.01901900  1.0

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