material

Y2Mg

ID:

mp-865583

DOI:

10.17188/1310862


Material Details

Final Magnetic Moment
0.101 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
-0.076 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
3.82 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.001 162.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.014 94.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.016 114.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.017 114.4
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.018 162.8
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.021 162.8
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.022 134.2
InSb (mp-20012) <1 0 0> <0 1 0> 0.024 264.5
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.024 264.5
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.025 61.0
CdTe (mp-406) <1 0 0> <0 1 0> 0.026 264.5
InAs (mp-20305) <1 0 0> <0 1 0> 0.028 305.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.031 305.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.035 94.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.037 61.0
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.039 142.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.040 94.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.040 325.6
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.040 101.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.050 94.9
Ni (mp-23) <1 0 0> <0 0 1> 0.053 255.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.057 97.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.063 61.0
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.066 162.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.068 81.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.074 162.8
Mg (mp-153) <1 1 1> <0 1 0> 0.075 61.0
C (mp-48) <1 1 0> <0 1 0> 0.076 264.5
Mg (mp-153) <1 0 1> <0 1 0> 0.089 264.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.097 162.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.104 189.8
CdSe (mp-2691) <1 0 0> <0 1 0> 0.105 305.2
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.108 305.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.114 142.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.114 142.4
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.119 268.4
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.121 203.5
Mg (mp-153) <1 1 0> <0 1 0> 0.125 142.4
GaSb (mp-1156) <1 0 0> <0 1 0> 0.132 305.2
GaN (mp-804) <0 0 1> <0 1 0> 0.134 142.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.134 101.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.137 228.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.138 183.1
C (mp-48) <1 0 1> <1 0 0> 0.142 284.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.144 255.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.145 244.2
Mg (mp-153) <0 0 1> <0 1 0> 0.150 142.4
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.160 264.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.161 61.0
GaN (mp-804) <1 1 1> <0 1 0> 0.161 61.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 7 28 0 0 0
7 76 38 0 0 0
28 38 63 0 0 0
0 0 0 37 0 0
0 0 0 0 38 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
13.3 2.4 -7.3 0 0 0
2.4 19.5 -12.9 0 0 0
-7.3 -12.9 27 0 0 0
0 0 0 27.2 0 0
0 0 0 0 26.6 0
0 0 0 0 0 303.9
Shear Modulus GV
26 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
6.90
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Y_sv Mg_pv
Final Energy/Atom
-4.9197 eV
Corrected Energy
-29.5180 eV
-29.5180 eV = -29.5180 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)