material

BiAsO5

ID:

mvc-5296

DOI:

10.17188/1321338


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
Non-magnetic
Formation Energy / Atom
-1.289 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.239 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
5.32 g/cm3

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

Decomposes To
O2 + BiAsO4
Band Gap
0.046 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 257.3
AlN (mp-661) <1 0 0> <0 1 0> 173.6
AlN (mp-661) <1 0 1> <1 0 0> 270.7
CeO2 (mp-20194) <1 1 1> <0 1 1> 156.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 89.0
SiO2 (mp-6930) <1 1 0> <0 1 0> 231.5
KCl (mp-23193) <1 1 0> <1 0 1> 171.5
DyScO3 (mp-31120) <1 0 0> <1 0 0> 135.4
InAs (mp-20305) <1 0 0> <1 1 0> 267.1
InAs (mp-20305) <1 1 0> <1 1 0> 267.1
InAs (mp-20305) <1 1 1> <1 1 0> 267.1
KTaO3 (mp-3614) <1 0 0> <1 0 1> 257.3
CdS (mp-672) <1 0 0> <0 1 0> 57.9
CdS (mp-672) <1 1 0> <0 1 0> 289.3
LiF (mp-1138) <1 1 1> <0 1 1> 234.8
Te2W (mp-22693) <0 1 0> <1 0 0> 270.7
TePb (mp-19717) <1 0 0> <0 1 0> 173.6
TePb (mp-19717) <1 1 0> <1 0 1> 257.3
Te2Mo (mp-602) <1 1 1> <0 1 0> 289.3
AlN (mp-661) <0 0 1> <0 0 1> 316.1
CeO2 (mp-20194) <1 1 0> <1 0 1> 85.8
Ag (mp-124) <1 1 0> <0 0 1> 316.1
GaSe (mp-1943) <0 0 1> <1 0 0> 203.0
GaSe (mp-1943) <1 1 1> <0 1 1> 234.8
BaF2 (mp-1029) <1 1 0> <1 0 1> 171.5
GaN (mp-804) <0 0 1> <0 1 1> 234.8
GaN (mp-804) <1 0 0> <1 1 0> 267.1
GaN (mp-804) <1 0 1> <0 0 1> 316.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 203.0
BN (mp-984) <0 0 1> <0 1 0> 173.6
BN (mp-984) <1 0 0> <1 0 0> 135.4
BN (mp-984) <1 1 0> <1 0 0> 67.7
BN (mp-984) <1 1 1> <1 0 1> 171.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 257.3
DyScO3 (mp-31120) <0 1 0> <1 0 1> 85.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 257.3
KTaO3 (mp-3614) <1 1 0> <0 1 1> 234.8
CdS (mp-672) <1 0 1> <1 1 0> 267.1
CdS (mp-672) <1 1 1> <1 0 1> 257.3
LiF (mp-1138) <1 0 0> <0 0 1> 316.1
LiF (mp-1138) <1 1 0> <0 1 1> 234.8
Al (mp-134) <1 0 0> <1 0 1> 257.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 267.1
Te2Mo (mp-602) <0 0 1> <0 1 0> 231.5
Te2Mo (mp-602) <1 0 0> <1 0 1> 171.5
Ag (mp-124) <1 1 1> <0 1 1> 234.8
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 156.5
GaSe (mp-1943) <1 1 0> <0 1 0> 115.7
Al (mp-134) <1 1 0> <0 1 1> 234.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 267.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Bi As O
Final Energy/Atom
-5.5331 eV
Corrected Energy
-168.9732 eV
-168.9732 eV = -154.9274 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)