material

ZrSn2
ID:

mp-755328
DOI:

10.17188/1289905

Tags: Zirconium stannide (1/2) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.424 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.85 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.007 332.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.015 110.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.028 55.5
NaCl (mp-22862) <1 1 0> <0 1 0> 0.031 229.6
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.032 114.8
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.058 229.6
Al (mp-134) <1 1 0> <0 1 0> 0.060 114.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.062 55.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.070 57.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.070 57.4
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.071 172.2
BN (mp-984) <0 0 1> <0 1 0> 0.072 114.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.080 114.8
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.080 114.8
AlN (mp-661) <1 0 1> <0 1 1> 0.082 159.7
LiF (mp-1138) <1 1 1> <0 1 0> 0.090 57.4
C (mp-66) <1 1 0> <0 1 0> 0.094 287.0
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.099 114.8
Mg (mp-153) <0 0 1> <0 1 0> 0.123 114.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.144 166.4
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.146 229.6
Ge (mp-32) <1 0 0> <0 0 1> 0.146 166.4
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.153 172.2
Ni (mp-23) <1 1 0> <0 1 0> 0.156 172.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.162 277.4
GaN (mp-804) <0 0 1> <1 1 1> 0.162 125.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.174 166.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.193 55.5
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.198 159.7
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.198 172.2
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.202 229.6
ZnO (mp-2133) <1 1 0> <0 1 1> 0.204 239.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.208 114.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.208 172.2
C (mp-66) <1 0 0> <0 1 1> 0.246 319.3
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.254 57.4
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.268 319.3
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.269 114.8
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.276 319.3
AlN (mp-661) <1 0 0> <0 1 0> 0.283 287.0
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.283 229.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.286 277.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.288 277.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.294 332.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.306 277.4
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.315 319.3
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.329 319.3
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.333 79.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.352 166.4
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.364 159.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
174 27 23 0 0 0
27 228 65 0 0 0
23 65 160 0 0 0
0 0 0 51 0 0
0 0 0 0 57 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
5.9 -0.5 -0.7 0 0 0
-0.5 5 -1.9 0 0 0
-0.7 -1.9 7.1 0 0 0
0 0 0 19.7 0 0
0 0 0 0 17.4 0
0 0 0 0 0 30
Shear Modulus GV
58 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaSb2Au (mp-675224) 0.5711 0.264 3
LiFeAs (mp-1008927) 0.6778 0.293 3
TaGe2 (mp-7558) 0.2348 0.000 2
NbGe2 (mp-363) 0.2514 0.000 2
Ga2Ru (mp-1072429) 0.2651 0.000 2
TiGe2 (mp-567889) 0.0646 0.000 2
TiSi2 (mp-2582) 0.1884 0.006 2
Cs (mp-672241) 0.4627 0.017 1
Sc (mp-601273) 0.5413 0.130 1
Pr (mp-568938) 0.5757 0.099 1
Pr (mp-1056311) 0.5483 0.104 1
Sn (mp-55) 0.5572 0.055 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Sn_d
Final Energy/Atom
-5.9462 eV
Corrected Energy
-35.6773 eV
-35.6773 eV = -35.6773 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 652857
Submitted by
User remarks:
  • Zirconium stannide (1/2)
  • High pressure experimental phase

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)