Ca2Sn2F3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674232 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ca2Sn2F3

MP-ID

mp-674232

Elements

Sites

Density

3.6376

g/cm³

Volume

341.98

Å³

Cell a

7.8689

Cell b

7.8689

Cell c

6.5359

α Angle

85.25

β Angle

85.25

γ Angle

58.09

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
12.93	6.8484	49.4	(1,1,-2,0)
13.27	6.6724	15.0	(1,0,-1,0)
13.61	6.5065	62.1	(0,0,0,1)
17.89	4.9575	20.6	(1,1,-2,1)
18.60	4.7697	4.5	(1,0,-1,1)
19.69	4.5085	30.4	(1,1,-2,-1)
22.69	3.9192	4.0	(2,1,-3,0)
25.56	3.4848	7.7	(2,1,-3,1)
26.02	3.4242	100.0	(2,2,-4,0)
26.72	3.3362	11.4	(2,0,-2,0)
27.07	3.2943	43.4	(1,-1,0,1)
27.42	3.2533	14.6	(0,0,0,2)
27.51	3.2426	6.2	(2,1,-3,-1)
28.28	3.1560	8.5	(2,2,-4,1)
29.25	3.0528	23.8	(1,1,-2,2)
29.52	3.0259	62.3	(2,0,-2,1)
30.00	2.9789	16.0	(1,0,-1,2)
30.63	2.9183	42.6	(2,2,-4,-1)
30.68	2.9146	57.1	(2,0,-2,-1)
31.14	2.8724	10.9	(1,0,-1,-2)
31.54	2.8362	2.2	(1,1,-2,-2)
34.36	2.6097	15.0	(2,1,-3,2)
35.20	2.5498	3.1	(3,1,-4,0)
35.87	2.5038	10.3	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-2.51707

eV/atom

Energy/atom

-5.05622

eV/atom

Energy above Hull

0.3135

eV/atom

Uncorrected Energy

-4.8582

eV/atom

Volume/atom

24.43

Å³

c/a Ratio

0.8306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

F · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.3633

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2893

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.270

Family

F-rich Multi-Component

Matrix Element

F · 0.429

Related Tasks

Related computation task IDs (2)

aaacbxul aaaeando

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674232

Reference Citation

The crystal structure and related material properties of Ca2Sn2F3 were obtained from the Materials Project database (MP-ID: mp-674232, 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_Ca2Sn2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86886062
_cell_length_b   7.86886062
_cell_length_c   6.53593856
_cell_angle_alpha   85.24705868
_cell_angle_beta   85.24705868
_cell_angle_gamma   58.08667741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sn2F3
_chemical_formula_sum   'Ca4 Sn4 F6'
_cell_volume   341.98149657
_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
  Ca  Ca0  1  0.03522100  0.52540400  0.97715800  1.0
  Ca  Ca1  1  0.86653100  0.86653100  0.40058200  1.0
  Ca  Ca2  1  0.35328600  0.35328600  0.50052000  1.0
  Ca  Ca3  1  0.52540400  0.03522100  0.97715800  1.0
  Sn  Sn4  1  0.09505600  0.09505600  0.22656200  1.0
  Sn  Sn5  1  0.41708100  0.80567600  0.52280800  1.0
  Sn  Sn6  1  0.80567600  0.41708100  0.52280800  1.0
  Sn  Sn7  1  0.56793900  0.56793900  0.14531500  1.0
  F  F8  1  0.33675500  0.33675500  0.84489400  1.0
  F  F9  1  0.56273300  0.15611900  0.25526100  1.0
  F  F10  1  0.15611900  0.56273300  0.25526100  1.0
  F  F11  1  0.04184200  0.63985500  0.65185200  1.0
  F  F12  1  0.63985500  0.04184200  0.65185200  1.0
  F  F13  1  0.82850200  0.82850200  0.06796700  1.0

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