material

FeHO2

ID:

mp-626512

DOI:

10.17188/1278687


Material Details

Final Magnetic Moment
9.999 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.637 eV

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

Energy Above Hull / Atom
0.063 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
3.70 g/cm3

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

Decomposes To
Fe2O3 + H2O
Band Gap
1.923 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
P21/m [11]
Hall
-P 2yb
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <1 1 0> <0 1 0> 0.000 278.3
ZnO (mp-2133) <1 1 1> <0 1 0> 0.004 159.0
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.004 314.8
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.005 132.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.008 78.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.009 220.6
AlN (mp-661) <1 0 0> <0 1 1> 0.014 47.0
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.016 218.6
GaN (mp-804) <1 1 0> <1 0 0> 0.017 262.3
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.018 186.3
CdS (mp-672) <0 0 1> <0 1 0> 0.018 139.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.020 63.0
LiGaO2 (mp-5854) <0 0 1> <1 1 -1> 0.021 165.3
BN (mp-984) <1 0 1> <0 0 1> 0.022 100.3
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.027 63.0
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.028 263.3
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.030 104.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.034 126.0
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.035 260.8
SiC (mp-11714) <0 0 1> <1 0 1> 0.036 126.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.039 100.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.040 183.6
CdS (mp-672) <1 1 0> <0 1 1> 0.040 352.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.041 163.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.041 183.6
C (mp-48) <1 0 1> <0 0 1> 0.042 100.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.044 220.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.045 197.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.046 139.1
CdTe (mp-406) <1 1 1> <0 1 1> 0.046 305.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.048 183.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.048 94.5
CsI (mp-614603) <1 1 0> <0 1 0> 0.048 258.4
InSb (mp-20012) <1 1 1> <0 1 1> 0.049 305.5
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.050 186.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.050 159.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.051 159.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.052 131.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.054 131.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.056 131.2
C (mp-66) <1 0 0> <1 0 1> 0.056 63.0
CdS (mp-672) <1 0 1> <0 1 0> 0.057 99.4
Au (mp-81) <1 0 0> <0 1 0> 0.057 159.0
TiO2 (mp-390) <1 1 0> <1 0 1> 0.059 157.5
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.060 238.5
InP (mp-20351) <1 0 0> <1 0 1> 0.062 283.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.063 275.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.066 47.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.067 31.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.067 283.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 40 22 0 -1 0
40 194 63 0 -1 0
22 63 217 0 -0 0
0 0 0 69 0 -0
-1 -1 -0 0 4 0
0 0 0 -0 0 32
Compliance Tensor Sij (10-12Pa-1)
19.5 -3.7 -0.8 0 5.1 0
-3.7 6.4 -1.5 0 -0.2 0
-0.8 -1.5 5.1 0 0 0
0 0 0 14.6 0 0
5.1 -0.2 0 0 240.7 0
0 0 0 0 0 31.3
Shear Modulus GV
44 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
10.32
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb2Zn2SbO8 (mvc-3) 0.7140 0.126 4
CaBiMoO5 (mvc-9212) 0.7076 0.069 4
Na5CuHO4 (mp-758987) 0.7015 0.033 4
Li5CuHO4 (mp-758945) 0.6096 0.081 4
LiV2O2F3 (mp-765874) 0.6700 0.045 4
V4O7 (mp-567080) 0.6889 0.019 2
AlHO2 (mp-625055) 0.3683 0.049 3
AlHO2 (mp-625420) 0.6646 0.028 3
Mn(HO)2 (mp-625717) 0.6323 0.018 3
Fe(HO)2 (mp-626689) 0.6873 0.013 3
LiFeF3 (mp-777899) 0.6597 0.067 3
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv H O
Final Energy/Atom
-5.9954 eV
Corrected Energy
-56.2384 eV
-56.2384 eV = -47.9632 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)