material

Y3Pt

ID:

mp-7343

DOI:

10.17188/1282218


Tags: Yttrium platinum (3:1)

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
-0.706 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
6.87 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
Pnma [62]
Hall
-P 2ac 2n
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 ↑ ↓

  • 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]
WS2 (mp-224) <1 0 0> <1 0 0> 0.030 136.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.032 138.8
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.043 78.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.044 185.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.044 185.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.044 231.4
Mg (mp-153) <0 0 1> <0 0 1> 0.054 185.1
C (mp-66) <1 1 0> <0 0 1> 0.056 324.0
C (mp-48) <0 0 1> <0 0 1> 0.066 277.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.080 324.0
C (mp-66) <1 0 0> <1 0 0> 0.083 205.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.085 231.4
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.087 312.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.087 186.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.089 273.4
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.091 189.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.091 252.2
AlN (mp-661) <1 0 1> <1 0 1> 0.097 247.6
ZnO (mp-2133) <1 0 1> <0 1 1> 0.097 78.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.100 186.0
C (mp-48) <1 0 1> <0 1 0> 0.111 315.3
ZnO (mp-2133) <0 0 1> <0 1 0> 0.120 189.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.121 231.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.123 324.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.126 273.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.128 189.2
GaSe (mp-1943) <1 1 0> <0 0 1> 0.143 231.4
GaN (mp-804) <1 0 1> <0 0 1> 0.148 231.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.161 315.3
Ag (mp-124) <1 0 0> <0 0 1> 0.162 324.0
BN (mp-984) <1 0 0> <0 1 0> 0.164 315.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.176 231.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.181 185.1
Au (mp-81) <1 1 0> <1 0 1> 0.197 247.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.200 273.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.205 324.0
GaN (mp-804) <0 0 1> <0 0 1> 0.207 185.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.222 273.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.226 189.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.228 189.2
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.233 138.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.235 277.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.239 273.4
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.248 315.3
GaSe (mp-1943) <1 1 1> <0 0 1> 0.250 231.4
ZnO (mp-2133) <1 1 0> <1 1 1> 0.250 207.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.252 136.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.257 205.1
Ag (mp-124) <1 1 0> <1 0 1> 0.261 247.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.267 68.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 41 46 0 0 0
41 70 39 0 0 0
46 39 92 0 0 0
0 0 0 8 0 0
0 0 0 0 26 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
15.8 -6.2 -5.2 0 0 0
-6.2 21 -5.8 0 0 0
-5.2 -5.8 16 0 0 0
0 0 0 130.1 0 0
0 0 0 0 38.2 0
0 0 0 0 0 34.4
Shear Modulus GV
21 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
1.35
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Y_sv Pt
Final Energy/Atom
-7.0704 eV
Corrected Energy
-113.1264 eV
-113.1264 eV = -113.1264 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8016

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)