material

HfBiO4
ID:

mp-756683
DOI:

10.17188/1290593

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
NM
Formation Energy / Atom
-2.730 eV

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

Energy Above Hull / Atom
0.020 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
9.11 g/cm3

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

Decomposes To
BiO2 + HfO2
Band Gap
1.042 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-48) <1 0 1> <0 1 1> 0.004 258.8
BN (mp-984) <0 0 1> <0 1 0> 0.005 256.5
KCl (mp-23193) <1 1 0> <1 -1 0> 0.013 288.1
Cu (mp-30) <1 1 1> <1 0 0> 0.015 180.5
C (mp-48) <0 0 1> <1 -1 0> 0.035 216.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.047 180.5
C (mp-66) <1 1 0> <1 0 0> 0.049 180.5
GaSe (mp-1943) <0 0 1> <0 1 -1> 0.052 278.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.052 224.6
GaSe (mp-1943) <1 0 0> <1 1 1> 0.054 272.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.060 272.2
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.061 194.1
BN (mp-984) <1 0 1> <0 1 1> 0.069 258.8
SrTiO3 (mp-4651) <0 0 1> <1 -1 0> 0.075 216.1
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.087 213.7
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.104 194.1
SiO2 (mp-6930) <1 0 1> <0 1 -1> 0.107 278.6
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.111 194.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.119 180.5
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.120 129.4
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.125 129.4
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.126 300.8
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.130 323.5
CdWO4 (mp-19387) <0 1 1> <1 -1 1> 0.135 81.5
GaP (mp-2490) <1 1 0> <0 1 1> 0.136 129.4
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.146 194.1
WS2 (mp-224) <0 0 1> <0 1 1> 0.146 194.1
Mg (mp-153) <0 0 1> <0 1 1> 0.153 194.1
AlN (mp-661) <0 0 1> <0 1 -1> 0.159 278.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.162 255.9
BN (mp-984) <1 0 0> <0 0 1> 0.163 213.2
AlN (mp-661) <1 1 1> <1 0 1> 0.164 224.6
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.173 129.4
CaF2 (mp-2741) <1 0 0> <1 -1 0> 0.183 216.1
Ag (mp-124) <1 1 0> <0 1 1> 0.185 194.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.188 255.9
SiC (mp-7631) <0 0 1> <0 1 -1> 0.197 167.2
SiC (mp-11714) <0 0 1> <0 1 -1> 0.203 167.2
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.205 127.9
Ni (mp-23) <1 1 0> <0 1 1> 0.213 194.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.215 300.8
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.215 129.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.217 240.7
TiO2 (mp-2657) <0 0 1> <1 -1 0> 0.218 216.1
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.218 224.6
GaN (mp-804) <0 0 1> <0 0 1> 0.223 213.2
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.224 129.4
CsI (mp-614603) <1 1 0> <0 1 1> 0.235 258.8
C (mp-66) <1 1 1> <1 0 0> 0.236 180.5
GaP (mp-2490) <1 0 0> <1 -1 0> 0.251 216.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
227 69 82 6 -10 -12
69 237 95 19 3 -0
82 95 231 -5 7 -23
6 19 -5 67 -12 9
-10 3 7 -12 57 -0
-12 -0 -23 9 -0 44
Compliance Tensor Sij (10-12Pa-1)
5.3 -1 -1.4 -0.2 1.1 0.8
-1 5.4 -2 -1.5 -0.5 -1
-1.4 -2 5.9 0.6 -0.8 2.6
-0.2 -1.5 0.6 16.5 3.5 -3.1
1.1 -0.5 -0.8 3.5 18.5 -0.7
0.8 -1 2.6 -3.1 -0.7 25.1
Shear Modulus GV
64 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmTaO4 (mp-756898) 0.5028 0.017 3
ZrBiO4 (mp-752685) 0.1151 0.027 3
BaCa2I6 (mp-773900) 0.4881 0.072 3
NaSb3O8 (mp-773599) 0.5016 0.027 3
SrCa2I6 (mp-755020) 0.4861 0.088 3
SrLiFeF6 (mp-567062) 0.4394 0.000 4
SrLiCoF6 (mp-567434) 0.4799 0.017 4
YSn(WO4)2 (mvc-705) 0.5398 0.089 4
YCr(WO4)2 (mvc-807) 0.5342 0.067 4
LaFeBiO6 (mvc-9027) 0.5396 0.403 4
TiO2 (mp-775938) 0.7307 0.039 2
BiO2 (mvc-5760) 0.7023 0.079 2
WO2 (mp-617257) 0.6993 0.258 2
BiO2 (mp-557993) 0.5893 0.000 2
CeSe2 (mp-1080851) 0.7204 0.124 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Bi O
Final Energy/Atom
-7.8681 eV
Corrected Energy
-200.0699 eV
-200.0699 eV = -188.8333 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)