material

F2

ID:

mp-561367

DOI:

10.17188/1272027


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
0.000 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
1.97 g/cm3

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

Decomposes To
Stable
Band Gap
2.394 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 238.0
KP(HO2)2 (mp-23959) <1 0 1> <1 0 -1> 133.3
GaTe (mp-542812) <0 0 1> <1 0 -1> 293.2
ZnSe (mp-1190) <1 1 0> <1 0 -1> 186.6
LaF3 (mp-905) <1 0 0> <1 0 0> 214.2
Mg (mp-153) <1 1 0> <0 0 1> 144.4
GaAs (mp-2534) <1 1 0> <1 0 -1> 186.6
WS2 (mp-224) <1 1 0> <0 0 1> 234.7
MoS2 (mp-1434) <1 1 0> <0 0 1> 234.7
TbScO3 (mp-31119) <0 1 1> <0 0 1> 54.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 126.4
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 159.9
C (mp-66) <1 0 0> <1 0 0> 166.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 90.3
Si (mp-149) <1 0 0> <0 0 1> 90.3
MoS2 (mp-1434) <1 1 1> <0 0 1> 234.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 90.3
Te2W (mp-22693) <1 0 0> <1 0 -1> 293.2
Ge (mp-32) <1 1 0> <1 0 -1> 186.6
TeO2 (mp-2125) <0 1 1> <1 1 0> 228.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 144.4
LiF (mp-1138) <1 0 0> <1 0 -1> 133.3
CdWO4 (mp-19387) <0 1 1> <1 1 1> 203.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 -1> 133.3
Ge (mp-32) <1 0 0> <1 0 -1> 133.3
Te2W (mp-22693) <0 0 1> <1 0 -1> 133.3
YAlO3 (mp-3792) <0 1 1> <1 0 -1> 239.9
GdScO3 (mp-5690) <1 1 1> <1 0 0> 71.4
LiF (mp-1138) <1 1 1> <1 0 1> 229.4
GdScO3 (mp-5690) <0 1 1> <0 0 1> 54.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 126.4
ZrO2 (mp-2858) <1 0 1> <1 0 -1> 213.2
TiO2 (mp-2657) <1 1 1> <0 1 0> 117.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 190.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 54.2
GaP (mp-2490) <1 0 0> <0 0 1> 90.3
Ni (mp-23) <1 0 0> <1 0 1> 98.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 163.9
TiO2 (mp-390) <1 1 1> <1 1 0> 274.2
Al (mp-134) <1 1 0> <1 0 -1> 159.9
GaAs (mp-2534) <1 0 0> <1 0 -1> 133.3
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 133.3
BaF2 (mp-1029) <1 0 0> <1 0 1> 196.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 71.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 131.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 126.4
Ni (mp-23) <1 1 0> <1 1 0> 228.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 126.4
CdTe (mp-406) <1 0 0> <1 0 1> 131.1
Si (mp-149) <1 1 0> <0 0 1> 126.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
13 3 3 0 -0 0
3 10 3 0 0 0
3 3 7 0 -1 0
0 0 0 2 0 1
-0 0 -1 0 2 0
0 0 0 1 0 1
Compliance Tensor Sij (10-12Pa-1)
85.3 -20.2 -23.3 0 9.6 0
-20.2 126 -60.4 0 -44.1 0
-23.3 -60.4 192.6 0 55.4 0
0 0 0 606.3 0 -450.7
9.6 -44.1 55.4 0 467.3 0
0 0 0 -450.7 0 1619.9
Shear Modulus GV
2 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
3.20
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BrCl (mp-864928) 0.4862 0.098 2
HBr (mp-32684) 0.4949 0.022 2
CO (mp-556660) 0.4885 0.688 2
CaC2 (mp-1071565) 0.5545 3.691 2
NO (mp-31000) 0.4355 0.447 2
O2 (mp-611836) 0.3581 0.013 1
Cl2 (mp-570778) 0.4438 0.000 1
N2 (mp-672233) 0.3277 0.000 1
O2 (mp-610917) 0.4067 0.024 1
O2 (mp-1087546) 0.4366 0.032 1
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: F
Final Energy/Atom
-1.8727 eV
Corrected Energy
-5.6822 eV
-5.6822 eV = -7.4906 eV (uncorrected energy) + 1.8084 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations


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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)