material

SmMn2O5

ID:

mp-19358

DOI:

10.17188/1194364


Tags: Samarium mangano(III)manganate(IV) Samarium dimanganese pentaoxide

Material Details

Final Magnetic Moment
28.000 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
-2.639 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
5.97 g/cm3

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

Decomposes To
Stable
Band Gap
1.089 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
Pbam [55]
Hall
-P 2 2ab
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]
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.003 260.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.003 260.4
GaN (mp-804) <1 0 0> <1 0 1> 0.014 235.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.027 305.5
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.028 78.4
Ni (mp-23) <1 0 0> <1 0 0> 0.044 260.4
Mg (mp-153) <1 0 0> <0 0 1> 0.044 218.2
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.049 201.7
AlN (mp-661) <0 0 1> <1 0 0> 0.051 260.4
GaN (mp-804) <1 1 0> <1 0 1> 0.058 235.1
LiF (mp-1138) <1 0 0> <0 1 1> 0.059 66.7
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.060 260.4
Ni (mp-23) <1 1 0> <1 0 1> 0.066 156.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.069 87.3
Ge (mp-32) <1 0 0> <0 1 1> 0.074 66.7
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.075 260.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.083 195.3
InAs (mp-20305) <1 0 0> <0 1 0> 0.093 151.3
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.096 302.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.100 195.3
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.102 266.8
C (mp-48) <1 0 0> <0 0 1> 0.104 174.6
Si (mp-149) <1 0 0> <0 1 1> 0.107 266.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.108 325.5
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.111 151.3
GaAs (mp-2534) <1 0 0> <0 1 1> 0.117 66.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.123 218.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.125 313.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.126 325.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.131 247.0
TiO2 (mp-390) <1 0 1> <1 0 1> 0.139 78.4
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.144 151.3
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.156 66.7
SiC (mp-8062) <1 0 0> <0 1 0> 0.167 151.3
KCl (mp-23193) <1 1 0> <1 0 1> 0.171 235.1
BN (mp-984) <0 0 1> <0 1 1> 0.188 266.8
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.189 260.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.191 218.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.192 218.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.200 218.2
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.207 133.4
GaSe (mp-1943) <0 0 1> <0 1 1> 0.219 266.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.223 305.5
Mg (mp-153) <1 1 0> <1 0 1> 0.226 235.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.231 78.4
CdS (mp-672) <1 0 0> <1 0 1> 0.243 313.5
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.246 156.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.262 164.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.264 252.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.273 195.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 97 107 0 0 0
97 315 103 0 0 0
107 103 300 0 0 0
0 0 0 82 0 0
0 0 0 0 70 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
7.6 -1.6 -2.1 0 0 0
-1.6 3.9 -0.8 0 0 0
-2.1 -0.8 4.4 0 0 0
0 0 0 12.1 0 0
0 0 0 0 14.4 0
0 0 0 0 0 14.4
Shear Modulus GV
77 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
8
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv Sm_3
Final Energy/Atom
-7.7439 eV
Corrected Energy
-275.2966 eV
-275.2966 eV = -247.8040 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 97044
  • 84671

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)