material

YBi2BrO4

ID:

mp-553243

DOI:

10.17188/1267606


Tags: Dibismuth yttrium tetraoxide bromide

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
-2.352 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
7.53 g/cm3

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

Decomposes To
Stable
Band Gap
1.335 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
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]
Ni (mp-23) <1 0 0> <0 0 1> 0.001 61.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 76.8
Ag (mp-124) <1 0 0> <0 0 1> 0.001 138.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.011 76.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.016 76.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.017 61.5
Ag (mp-124) <1 1 1> <1 0 1> 0.017 119.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.018 76.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.020 61.5
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.021 158.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.021 138.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.022 270.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.029 183.1
Au (mp-81) <1 0 0> <0 0 1> 0.030 138.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.032 256.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.032 76.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.033 51.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.034 199.7
GaP (mp-2490) <1 1 1> <1 0 1> 0.044 158.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.045 215.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.051 215.1
Au (mp-81) <1 1 1> <1 0 1> 0.052 119.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.052 30.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.055 169.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.055 169.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.060 76.8
WS2 (mp-224) <1 0 1> <1 1 1> 0.061 324.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.064 30.7
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.074 278.0
WS2 (mp-224) <1 1 0> <1 1 0> 0.076 155.4
Cu (mp-30) <1 1 0> <1 0 1> 0.079 238.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.079 138.3
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.080 278.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.081 207.1
C (mp-66) <1 1 0> <1 0 1> 0.083 238.3
BN (mp-984) <1 0 1> <0 0 1> 0.086 199.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.088 109.8
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.095 278.0
CdS (mp-672) <0 0 1> <1 0 0> 0.097 256.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.100 146.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.103 276.5
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.105 198.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.112 292.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.116 276.5
Mg (mp-153) <0 0 1> <0 0 1> 0.118 169.0
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.118 158.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.118 30.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.119 61.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.121 291.9
GaN (mp-804) <1 1 1> <1 1 1> 0.136 216.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 81 27 0 0 0
81 158 27 0 0 0
27 27 75 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
8.8 -4.3 -1.6 0 0 0
-4.3 8.8 -1.6 0 0 0
-1.6 -1.6 14.5 0 0 0
0 0 0 51.6 0 0
0 0 0 0 51.6 0
0 0 0 0 0 12.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
2.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: O Bi O Bi O Br Y_sv
Final Energy/Atom
-6.4515 eV
Corrected Energy
-54.4213 eV
-54.4213 eV = -51.6122 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.17 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.53 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
3.06 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.41 eV
derivative discontinuity
functional
GLLB-SC
0.89 eV

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ICSD IDs
  • 92418

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)