material

YMn2O5

ID:

mp-542867

DOI:

10.17188/1266766


Tags: Yttrium manganese(III) manganese(IV) oxide Yttrium manganese oxide (1/2/5) Yttrium 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
-2.649 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
5.05 g/cm3

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

Decomposes To
Stable
Band Gap
1.073 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]
PbS (mp-21276) <1 1 0> <1 0 1> 0.016 152.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.017 253.2
C (mp-48) <0 0 1> <1 0 0> 0.018 63.3
Al (mp-134) <1 1 1> <1 0 0> 0.020 253.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.023 213.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.031 152.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.050 76.4
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.051 327.7
GaAs (mp-2534) <1 1 0> <0 1 1> 0.057 327.7
Ge (mp-32) <1 1 0> <0 1 1> 0.059 327.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.065 170.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.066 213.5
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.070 327.7
Ni (mp-23) <1 1 0> <1 0 0> 0.075 316.5
AlN (mp-661) <1 1 0> <1 0 0> 0.076 189.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.082 241.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.083 213.5
KCl (mp-23193) <1 1 0> <1 0 1> 0.088 229.1
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.089 196.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.092 299.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.092 299.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.096 198.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.114 213.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.117 198.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.118 198.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.126 316.5
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.129 229.1
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.130 229.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.134 128.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.153 253.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.153 189.9
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.160 327.7
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.163 131.1
C (mp-48) <1 0 0> <0 0 1> 0.166 170.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.167 189.9
KCl (mp-23193) <1 0 0> <0 1 0> 0.171 248.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.178 299.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 0.182 152.7
Ag (mp-124) <1 0 0> <0 1 0> 0.184 298.2
Cu (mp-30) <1 0 0> <0 1 0> 0.185 198.8
Mg (mp-153) <1 1 0> <1 0 1> 0.185 229.1
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.189 65.5
TiO2 (mp-390) <1 0 0> <0 1 1> 0.190 327.7
Al (mp-134) <1 0 0> <0 1 1> 0.193 65.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.198 213.5
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.201 348.0
TiO2 (mp-390) <0 0 1> <0 1 1> 0.201 131.1
Mg (mp-153) <1 0 0> <0 0 1> 0.206 213.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.208 213.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.209 170.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 98 108 0 0 0
98 319 104 0 0 0
108 104 315 0 0 0
0 0 0 82 0 0
0 0 0 0 74 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
7.6 -1.7 -2 0 0 0
-1.7 3.9 -0.7 0 0 0
-2 -0.7 4.1 0 0 0
0 0 0 12.2 0 0
0 0 0 0 13.5 0
0 0 0 0 0 14
Shear Modulus GV
79 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.28

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: Y_sv Mn_pv O
Final Energy/Atom
-7.9731 eV
Corrected Energy
-282.6328 eV
-282.6328 eV = -255.1402 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
  • 167328
  • 165869
  • 165870
  • 159271

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)