SnH2N2O3F2

高熵材料 HEA

MP-ID: mp-644442 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

SnH2N2O3F2

MP-ID

mp-644442

Elements

Sites

Density

3.0313

g/cm³

Volume

257.18

Å³

Cell a

8.1295

Cell b

8.1295

Cell c

6.7788

α Angle

71.69

β Angle

71.69

γ Angle

37.48

Space Group

Point Group

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
12.19	7.2626	100.0	(1,1,0)
13.85	6.3951	2.4	(0,0,1)
15.12	5.8594	20.5	(1,1,1)
18.05	4.9156	62.2	(1,0,0)
21.34	4.1633	39.1	(1,1,-1)
23.83	3.7340	9.0	(2,2,1)
24.04	3.7017	24.4	(1,0,-1)
25.08	3.5510	33.3	(2,1,0)
25.56	3.4851	18.1	(2,1,1)
26.47	3.3672	9.2	(1,1,2)
27.90	3.1975	8.7	(0,0,2)
30.51	2.9297	11.2	(2,2,2)
31.62	2.8295	31.2	(1,0,2)
31.66	2.8264	3.9	(2,1,-1)
32.13	2.7858	34.4	(2,2,-1)
32.82	2.7291	35.9	(2,1,2)
34.01	2.6363	16.0	(3,2,1)
34.18	2.6231	10.6	(1,1,-2)
34.33	2.6119	15.4	(1,-1,0)
35.01	2.5630	5.4	(3,3,1)
35.16	2.5526	3.6	(1,0,-2)
35.35	2.5389	4.0	(3,2,0)
36.56	2.4578	8.9	(2,0,0)
37.14	2.4209	1.6	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.84025

eV/atom

Energy/atom

-5.45520

eV/atom

Energy above Hull

0.6474

eV/atom

Uncorrected Energy

-5.1567

eV/atom

Volume/atom

12.86

Å³

c/a Ratio

0.8339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9759

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.300

Element Family

Metalloid-Nonmetal

Solute Fraction

0.700

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5571

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.9458

J/mol·K

Ω Parameter

0.3704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6939

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.254

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9675

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnoas aaadqzwx aaadxcea aaaetoqn aaafsfzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644442

Reference Citation

The crystal structure and related material properties of SnH2N2O3F2 were obtained from the Materials Project database (MP-ID: mp-644442, 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_SnH2N2O3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12947777
_cell_length_b   8.12947777
_cell_length_c   6.77883917
_cell_angle_alpha   71.69297960
_cell_angle_beta   71.69297960
_cell_angle_gamma   37.48133389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnH2N2O3F2
_chemical_formula_sum   'Sn2 H4 N4 O6 F4'
_cell_volume   257.17760024
_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  0.99310700  0.09306300  0.22448300  1.0
  Sn  Sn1  1  0.90693700  0.00689300  0.77551700  1.0
  H  H2  1  0.32933500  0.43238300  0.11328300  1.0
  H  H3  1  0.56761700  0.67066500  0.88671700  1.0
  H  H4  1  0.18827300  0.33403900  0.16740800  1.0
  H  H5  1  0.66596100  0.81172700  0.83259200  1.0
  N  N6  1  0.25628000  0.37548000  0.22459800  1.0
  N  N7  1  0.62452000  0.74372000  0.77540200  1.0
  N  N8  1  0.54820800  0.69933300  0.38744200  1.0
  N  N9  1  0.30066700  0.45179200  0.61255800  1.0
  O  O10  1  0.47850700  0.66587700  0.26531100  1.0
  O  O11  1  0.33412300  0.52149300  0.73468900  1.0
  O  O12  1  0.36659700  0.92383600  0.45683200  1.0
  O  O13  1  0.07616400  0.63340300  0.54316800  1.0
  O  O14  1  0.78957800  0.50164700  0.42603500  1.0
  O  O15  1  0.49835300  0.21042200  0.57396500  1.0
  F  F16  1  0.17599800  0.82400200  0.00000000  1.0
  F  F17  1  0.71173100  0.28826900  0.00000000  1.0
  F  F18  1  0.10787700  0.23683200  0.02823000  1.0
  F  F19  1  0.76316800  0.89212300  0.97177000  1.0

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