SnPHO5

High-Entropy Materials HEA

MP-ID: mp-787453 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SnPHO5

MP-ID

mp-787453

Elements

Sites

Density

4.0423

g/cm³

Volume

189.53

Å³

Cell a

5.3051

Cell b

5.3584

Cell c

7.5538

α Angle

109.52

β Angle

105.66

γ Angle

96.94

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.82	4.9783	88.4	(0,1,-1)
17.85	4.9681	20.1	(1,0,0)
18.06	4.9119	26.3	(0,1,0)
18.36	4.8335	100.0	(1,0,-1)
22.30	3.9871	67.3	(1,-1,0)
25.46	3.4989	12.0	(1,-1,1)
25.60	3.4802	45.5	(1,0,1)
26.27	3.3926	46.5	(0,1,1)
26.51	3.3623	9.8	(1,-1,-1)
26.54	3.3582	21.8	(0,0,2)
26.66	3.3440	1.3	(1,0,-2)
28.37	3.1462	16.5	(1,1,0)
28.71	3.1098	67.7	(1,1,-2)
33.71	2.6591	3.2	(0,2,-1)
34.08	2.6310	2.2	(2,0,-1)
34.12	2.6279	35.8	(1,-1,2)
35.73	2.5130	30.3	(1,-1,-2)
36.08	2.4891	25.8	(0,2,-2)
36.16	2.4841	63.1	(2,0,0)
36.35	2.4716	11.5	(1,-2,1)
36.54	2.4589	1.6	(2,-1,0)
36.59	2.4559	38.0	(0,2,0)
36.65	2.4519	2.4	(1,1,1)
36.86	2.4384	7.3	(1,-2,0)

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Energy Properties

Formation Energy/atom

1.04505

eV/atom

Energy/atom

-3.64995

eV/atom

Energy above Hull

3.2760

eV/atom

Uncorrected Energy

-3.3593

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

1.4239

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0640

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.6632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.697%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6442

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.868

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabsuwr aaabwbyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-787453

Reference Citation

The crystal structure and related material properties of SnPHO5 were obtained from the Materials Project database (MP-ID: mp-787453, 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_SnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30509400
_cell_length_b   5.35843608
_cell_length_c   7.55384499
_cell_angle_alpha   109.52440213
_cell_angle_beta   105.66034271
_cell_angle_gamma   96.94018081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPHO5
_chemical_formula_sum   'Sn2 P2 H2 O10'
_cell_volume   189.53025803
_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
  Sn  Sn0  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn1  1  0.00000000  0.00000000  0.00000000  1.0
  P  P2  1  0.10450100  0.41902400  0.22729900  1.0
  P  P3  1  0.89549900  0.58097600  0.77270100  1.0
  H  H4  1  0.30285700  0.62944600  0.33695300  1.0
  H  H5  1  0.69714300  0.37055400  0.66304700  1.0
  O  O6  1  0.43592400  0.23340500  0.72112300  1.0
  O  O7  1  0.92036500  0.43068400  0.37479000  1.0
  O  O8  1  0.03631200  0.99217100  0.66038000  1.0
  O  O9  1  0.56299000  0.69450900  0.06407100  1.0
  O  O10  1  0.98060600  0.53358600  0.13472100  1.0
  O  O11  1  0.01939400  0.46641400  0.86527900  1.0
  O  O12  1  0.43701000  0.30549100  0.93592900  1.0
  O  O13  1  0.96368800  0.00782900  0.33962000  1.0
  O  O14  1  0.07963500  0.56931600  0.62521000  1.0
  O  O15  1  0.56407600  0.76659500  0.27887700  1.0

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