material

YCuSn

ID:

mp-13202

DOI:

10.17188/1189453


Tags: Yttrium copper stannide (1/1/1)

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
Unknown
Formation Energy / Atom
-0.615 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
6.90 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 161.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 125.3
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.003 150.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 125.3
Al (mp-134) <1 1 1> <0 0 1> 0.005 340.0
CdS (mp-672) <1 1 0> <1 0 0> 0.012 99.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.018 125.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.019 125.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.032 340.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.032 125.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.034 286.3
BN (mp-984) <0 0 1> <0 0 1> 0.036 71.6
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.055 229.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.067 71.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.074 71.6
Ge (mp-32) <1 1 1> <0 0 1> 0.083 232.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.083 172.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.088 188.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.095 172.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.113 172.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.117 143.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.130 229.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.131 263.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.136 265.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.145 287.2
C (mp-48) <0 0 1> <0 0 1> 0.150 161.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.150 232.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.152 132.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.159 161.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.162 232.6
Ag (mp-124) <1 1 0> <1 0 1> 0.164 339.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.165 71.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.169 229.8
C (mp-48) <1 0 0> <1 1 0> 0.177 57.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.184 172.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.199 172.3
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.203 229.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.205 232.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.209 286.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.209 229.8
CdS (mp-672) <1 0 1> <1 1 0> 0.222 229.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.224 232.6
C (mp-48) <1 0 1> <0 0 1> 0.230 161.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.233 53.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.236 232.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.243 161.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.244 214.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.245 232.6
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.247 132.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.247 232.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 55 42 0 0 0
55 149 42 0 0 0
42 42 116 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.4 -2.1 0 0 0
-2.4 8.2 -2.1 0 0 0
-2.1 -2.1 10.1 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 21.3
Shear Modulus GV
53 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Y_sv Sn_d
Final Energy/Atom
-5.4734 eV
Corrected Energy
-32.8406 eV
-32.8406 eV = -32.8406 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416544

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)