material

BaMoO4

ID:

mp-19276

DOI:

10.17188/1194159


Tags: Barium molybdate - HP Barium molybdate

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
-2.724 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
4.68 g/cm3

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

Decomposes To
Stable
Band Gap
4.144 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 32.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.001 291.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.002 32.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.010 129.7
Al (mp-134) <1 1 0> <1 0 1> 0.011 161.9
C (mp-48) <1 0 1> <0 0 1> 0.013 259.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.013 162.1
Ni (mp-23) <1 1 0> <1 0 1> 0.014 242.8
Al (mp-134) <1 0 0> <0 0 1> 0.015 32.4
C (mp-48) <0 0 1> <0 0 1> 0.018 259.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.019 259.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.022 161.9
Cu (mp-30) <1 0 0> <0 0 1> 0.026 64.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.031 162.1
AlN (mp-661) <1 0 1> <1 0 1> 0.036 161.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.042 64.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.046 74.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.051 259.4
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.053 291.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.053 291.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.054 32.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.056 222.5
Ni (mp-23) <1 0 0> <0 0 1> 0.064 162.1
CdS (mp-672) <1 1 1> <0 0 1> 0.068 259.4
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.070 161.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.075 219.6
C (mp-66) <1 0 0> <0 0 1> 0.081 64.8
Mg (mp-153) <0 0 1> <0 0 1> 0.085 324.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.088 356.6
BN (mp-984) <1 0 1> <0 0 1> 0.088 259.4
Al (mp-134) <1 1 1> <1 0 0> 0.093 222.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.093 32.4
SiC (mp-11714) <1 1 1> <1 0 0> 0.098 222.5
BN (mp-984) <1 0 0> <0 0 1> 0.102 97.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.107 32.4
C (mp-48) <1 0 0> <1 1 0> 0.114 209.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.115 129.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.125 291.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.130 222.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.133 227.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.135 227.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.136 97.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.145 32.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.146 161.9
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.146 209.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.147 64.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.153 259.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.155 148.3
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.164 227.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.167 80.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 47 39 0 0 10
47 88 39 -0 -0 -10
39 39 78 0 -0 -0
0 -0 0 25 -0 -0
0 -0 -0 -0 25 0
10 -10 -0 -0 0 29
Compliance Tensor Sij (10-12Pa-1)
20 -9.5 -5.3 0 0 -9.9
-9.5 20 -5.3 0 0 9.9
-5.3 -5.3 18.2 0 0 0
0 0 0 40.4 0 0
0 0 0 0 40.4 0
-9.9 9.9 0 0 0 41.5
Shear Modulus GV
24 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
42
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: O Mo_pv Ba_sv
Final Energy/Atom
-7.0888 eV
Corrected Energy
-97.7461 eV
-97.7461 eV = -85.0658 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155141
  • 161851
  • 155140
  • 50821
  • 56109

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)