MgSn3P3O13

High-Entropy Materials HEA

MP-ID: mp-1041181 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgSn3P3O13

MP-ID

mp-1041181

Elements

Sites

Density

4.0552

g/cm³

Volume

558.00

Å³

Cell a

6.8213

Cell b

7.8669

Cell c

10.4900

α Angle

82.42

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
8.50	10.3982	4.2	(0,0,1)
11.35	7.7982	4.5	(0,1,0)
13.26	6.6758	73.4	(0,1,1)
15.07	5.8775	1.8	(0,1,-1)
15.54	5.7036	88.0	(1,0,1)
17.05	5.1991	1.8	(0,0,2)
17.27	5.1343	3.3	(1,1,0)
18.60	4.7711	3.5	(1,1,1)
19.23	4.6161	83.4	(0,1,2)
19.94	4.4526	1.1	(1,1,-1)
21.49	4.1350	10.8	(1,0,2)
21.76	4.0843	14.0	(0,1,-2)
22.81	3.8991	15.4	(0,2,0)
23.27	3.8230	2.6	(1,1,2)
23.28	3.8203	28.2	(0,2,1)
25.42	3.5042	19.7	(1,1,-2)
25.43	3.5021	58.0	(0,2,-1)
25.70	3.4661	19.1	(0,0,3)
26.13	3.4107	60.7	(2,0,0)
26.33	3.3851	42.1	(1,2,0)
26.71	3.3379	40.9	(0,2,2)
26.73	3.3348	20.0	(0,1,3)
26.75	3.3332	83.2	(1,2,1)
27.52	3.2408	60.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.41042

eV/atom

Energy/atom

-7.12187

eV/atom

Energy above Hull

0.1041

eV/atom

Uncorrected Energy

-6.6753

eV/atom

Volume/atom

13.95

Å³

c/a Ratio

1.5378

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

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

0.3323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7236

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.127

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgft aaaecdah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041181

Reference Citation

The crystal structure and related material properties of MgSn3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041181, 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_MgSn3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82133800
_cell_length_b   7.86694300
_cell_length_c   10.48996759
_cell_angle_alpha   82.41761764
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn3P3O13
_chemical_formula_sum   'Mg2 Sn6 P6 O26'
_cell_volume   558.00182449
_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  0.43553900  0.22526400  1.0
  Mg  Mg1  1  0.25000000  0.56446100  0.77473600  1.0
  Sn  Sn2  1  0.25000000  0.68394800  0.25665700  1.0
  Sn  Sn3  1  0.75000000  0.31605200  0.74334300  1.0
  Sn  Sn4  1  0.25000000  0.19699900  0.39263400  1.0
  Sn  Sn5  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn6  1  0.75000000  0.80300100  0.60736600  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.69546500  0.52301300  1.0
  P  P9  1  0.75000000  0.30453500  0.47698700  1.0
  P  P10  1  0.25000000  0.21018500  0.73042800  1.0
  P  P11  1  0.75000000  0.78981500  0.26957200  1.0
  P  P12  1  0.75000000  0.64899100  0.92734000  1.0
  P  P13  1  0.25000000  0.35100900  0.07266000  1.0
  O  O14  1  0.75000000  0.55377500  0.80223200  1.0
  O  O15  1  0.57473200  0.31064800  0.38267100  1.0
  O  O16  1  0.25000000  0.12667600  0.60784200  1.0
  O  O17  1  0.56261400  0.76372700  0.91257700  1.0
  O  O18  1  0.75000000  0.46045200  0.55799100  1.0
  O  O19  1  0.75000000  0.12442400  0.89362600  1.0
  O  O20  1  0.25000000  0.53954800  0.44200900  1.0
  O  O21  1  0.06261400  0.23627300  0.08742300  1.0
  O  O22  1  0.25000000  0.84870300  0.41057900  1.0
  O  O23  1  0.75000000  0.15129700  0.58942100  1.0
  O  O24  1  0.07135600  0.33340200  0.74105200  1.0
  O  O25  1  0.25000000  0.87557600  0.10637400  1.0
  O  O26  1  0.57135600  0.66659800  0.25894800  1.0
  O  O27  1  0.75000000  0.51644000  0.04502900  1.0
  O  O28  1  0.75000000  0.87332400  0.39215800  1.0
  O  O29  1  0.43738600  0.23627300  0.08742300  1.0
  O  O30  1  0.92526800  0.31064800  0.38267100  1.0
  O  O31  1  0.42526800  0.68935200  0.61732900  1.0
  O  O32  1  0.42864400  0.33340200  0.74105200  1.0
  O  O33  1  0.25000000  0.44622500  0.19776800  1.0
  O  O34  1  0.75000000  0.93182400  0.14730900  1.0
  O  O35  1  0.25000000  0.06817600  0.85269100  1.0
  O  O36  1  0.92864400  0.66659800  0.25894800  1.0
  O  O37  1  0.93738600  0.76372700  0.91257700  1.0
  O  O38  1  0.07473200  0.68935200  0.61732900  1.0
  O  O39  1  0.25000000  0.48356000  0.95497100  1.0

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