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HEAS Data Platform · Materials Science Database

YSnF5

Elasticity Data ELA

MP-ID: mp-1394400 · Space group: Immm (#71)

Basic Information

Formula
YSnF5
MP-ID
mp-1394400
Elements
3
Sites
7
Density
3.5759
g/cm³
Volume
140.52
ų
Cell a
6.1534
Å
Cell b
6.1534
Å
Cell c
6.1534
Å
α Angle
138.82
°
β Angle
107.71
°
γ Angle
86.74
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.72 5.6368 1.9 (0,1,-1)
19.85 4.4731 89.4 (1,1,-1)
23.94 3.7173 100.0 (1,-1,0)
24.53 3.6294 58.0 (1,-1,1)
31.29 2.8589 40.0 (2,0,-1)
31.75 2.8184 26.3 (0,2,-2)
33.75 2.6556 11.0 (2,-1,0)
40.33 2.2366 25.0 (2,2,-2)
41.74 2.1639 22.6 (1,-1,-1)
42.82 2.1120 31.0 (2,-2,1)
44.55 2.0338 5.7 (3,0,-1)
46.63 1.9480 18.6 (2,0,-2)
47.44 1.9164 31.5 (3,1,-2)
47.62 1.9098 23.6 (1,-3,2)
47.77 1.9041 18.5 (1,3,-3)
49.01 1.8587 17.2 (2,-2,0)
50.28 1.8147 10.3 (2,-2,2)
53.38 1.7164 13.3 (3,-1,-1)
54.57 1.6816 8.9 (1,-3,3)
59.43 1.5552 14.7 (3,1,-3)
60.27 1.5355 21.4 (0,4,-3)
61.64 1.5047 1.5 (2,3,-4)
62.27 1.4910 3.9 (3,3,-3)
65.27 1.4295 14.2 (4,0,-2)
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Energy Properties

Formation Energy/atom
-3.54374
eV/atom
Energy/atom
-6.41397
eV/atom
Energy above Hull
0.0820
eV/atom
Uncorrected Energy
-6.0840
eV/atom
Volume/atom
20.07
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.948
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
55.059
GPa
GVRH
20.038
GPa
Young's Modulus E
53.610
GPa
Poisson Ratio ν
0.338
Pugh Ratio K/G
2.748
Vickers Hardness Est.
0.540
GPa
Ductility
Brittle
Anisotropy
10.238
Lame λ
41.700
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.2380
Homogeneous Poisson ν
0.3380
Debye Temperature
329.9
K
Sound Velocity
2,657.1
m/s
Homogeneity
0.3380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1394400
Reference Citation

The crystal structure and related material properties of YSnF5 were obtained from the Materials Project database (MP-ID: mp-1394400, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_YSnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15336659
_cell_length_b   6.15336659
_cell_length_c   6.15336659
_cell_angle_alpha   138.82143858
_cell_angle_beta   107.71071370
_cell_angle_gamma   86.73968581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSnF5
_chemical_formula_sum   'Y1 Sn1 F5'
_cell_volume   140.52364431
_cell_formula_units_Z   1
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
  Y  Y0  1  0.50000000  0.50000000  0.00000000  1.0
  Sn  Sn1  1  0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.80533000  0.50000000  0.30533000  1.0
  F  F3  1  0.19467000  0.50000000  0.69467000  1.0
  F  F4  1  0.25658400  0.25658400  0.00000000  1.0
  F  F5  1  0.74341600  0.74341600  0.00000000  1.0
  F  F6  1  0.50000000  0.00000000  0.50000000  1.0
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