material

Bi4(BO4)3
ID:

mp-769052
DOI:

10.17188/1298631

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
-1.980 eV

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

Energy Above Hull / Atom
0.086 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
7.49 g/cm3

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

Decomposes To
BiO2 + Bi(BO2)3
Band Gap
0.000 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic
  • 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

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FWHM: 0 eV

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
GaAs (mp-2534) <1 1 1> <1 0 0> 288.0
InAs (mp-20305) <1 0 0> <1 0 0> 192.0
CdS (mp-672) <1 0 0> <1 0 0> 288.0
LiF (mp-1138) <1 1 1> <1 0 0> 288.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 166.3
Al (mp-134) <1 1 1> <1 0 0> 288.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 192.0
Mg (mp-153) <0 0 1> <1 1 1> 166.3
SiC (mp-11714) <0 0 1> <1 0 0> 288.0
CdSe (mp-2691) <1 0 0> <1 0 0> 192.0
WS2 (mp-224) <1 0 0> <1 1 0> 135.8
NaCl (mp-22862) <1 1 0> <1 1 0> 135.8
NaCl (mp-22862) <1 1 1> <1 1 1> 166.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 288.0
SiC (mp-8062) <1 0 0> <1 0 0> 96.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 288.0
GaSb (mp-1156) <1 0 0> <1 0 0> 192.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 135.8
Ge (mp-32) <1 1 1> <1 0 0> 288.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 192.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 192.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 288.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 135.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 166.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 288.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 166.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 288.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 288.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 288.0
PbSe (mp-2201) <1 0 0> <1 0 0> 192.0
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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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaBiSbO5 (mvc-8800) 0.7322 0.111 4
LiSn2(SO4)3 (mp-768785) 0.5822 0.089 4
CdGe(BiO3)2 (mp-555027) 0.6599 0.000 4
Cd2AsO4F (mp-541677) 0.7277 0.000 4
Cd2PO4F (mp-557910) 0.6443 0.000 4
Ca2W3O8 (mvc-8110) 0.6200 0.282 3
Ge3(BiO3)4 (mp-23560) 0.4025 0.000 3
Mn4(PO4)3 (mp-31944) 0.5929 0.025 3
Ni4(PO4)3 (mp-540302) 0.6271 0.040 3
Si3(BiO3)4 (mp-23331) 0.4054 0.000 3
FeRe14Cu4(Mo3S20)2 (mp-682554) 0.7494 0.035 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Bi B O
Final Energy/Atom
-6.5253 eV
Corrected Energy
-264.8179 eV
-264.8179 eV = -247.9629 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • supplementary compounds from MIT matgen database

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)