material

SmAlO3

ID:

mp-7405

DOI:

10.17188/1287924


Tags: Samarium aluminate - under stress Samarium aluminate

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
-3.714 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
6.96 g/cm3

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

Decomposes To
Stable
Band Gap
4.768 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]
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.003 256.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.003 113.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.003 160.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.004 191.1
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.004 227.8
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.007 344.7
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.010 98.5
Cu (mp-30) <1 1 1> <0 1 1> 0.012 295.4
InP (mp-20351) <1 0 0> <0 0 1> 0.023 142.5
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.029 344.7
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.033 295.4
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.033 295.4
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.034 295.4
SiC (mp-11714) <1 0 0> <0 1 0> 0.036 281.0
ZnO (mp-2133) <1 1 0> <0 1 0> 0.043 120.4
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.044 113.9
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.045 227.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.054 256.6
C (mp-66) <1 0 0> <1 1 0> 0.067 113.9
InAs (mp-20305) <1 1 0> <0 1 0> 0.076 160.6
SiC (mp-11714) <0 0 1> <0 1 1> 0.091 49.2
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.094 160.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.098 256.6
SiC (mp-7631) <0 0 1> <0 1 1> 0.101 49.2
TePb (mp-19717) <1 1 1> <0 1 1> 0.106 147.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.117 142.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.117 191.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.118 142.5
SiC (mp-8062) <1 1 1> <0 1 1> 0.124 98.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.129 256.6
TePb (mp-19717) <1 1 0> <0 1 0> 0.130 120.4
C (mp-66) <1 1 0> <0 1 0> 0.134 160.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.134 313.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.135 228.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.135 313.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.150 80.3
SiC (mp-7631) <1 1 0> <0 1 0> 0.152 80.3
SiC (mp-11714) <1 1 0> <0 1 0> 0.155 160.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.164 199.5
CdS (mp-672) <0 0 1> <0 1 1> 0.167 295.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.168 28.5
Ni (mp-23) <1 1 1> <0 1 0> 0.187 321.2
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.192 40.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.222 28.5
ZnO (mp-2133) <0 0 1> <0 1 1> 0.228 295.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.233 318.4
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.234 57.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.235 142.5
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.241 254.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.254 85.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
274 106 105 0 0 0
106 305 138 0 0 0
105 138 364 0 0 0
0 0 0 133 0 0
0 0 0 0 92 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.2 -0.8 0 0 0
-1.2 4.3 -1.3 0 0 0
-0.8 -1.3 3.5 0 0 0
0 0 0 7.5 0 0
0 0 0 0 10.9 0
0 0 0 0 0 7.4
Shear Modulus GV
112 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Al Sm_3
Final Energy/Atom
-7.9471 eV
Corrected Energy
-167.3695 eV
-167.3695 eV = -158.9420 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164920
  • 10334
  • 164919

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)