material

Fe(HO)2

ID:

mp-626680

DOI:

10.17188/1278734


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
AFM
Formation Energy / Atom
-1.524 eV

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

Energy Above Hull / Atom
< 0.001 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
3.39 g/cm3

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

Decomposes To
FeO + H2O
Band Gap
2.471 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
P3m1 [164]
Hall
-P 3 2"
Point Group
2/m
Crystal System
trigonal

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]
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.000 160.6
Mg (mp-153) <0 0 1> <0 0 1> 0.000 114.0
C (mp-66) <1 1 1> <0 0 1> 0.000 66.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 66.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.002 183.2
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.002 55.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 38.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 66.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.003 237.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.004 30.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 66.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 66.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 114.0
TiO2 (mp-390) <1 0 0> <1 1 1> 0.007 111.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 114.0
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.008 55.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.008 130.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.009 183.2
BN (mp-984) <0 0 1> <0 0 1> 0.012 38.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.013 271.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.013 130.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.014 66.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.015 151.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.015 180.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.015 261.7
SiC (mp-8062) <1 1 1> <1 0 1> 0.016 232.0
GaSe (mp-1943) <1 0 1> <1 1 0> 0.017 209.3
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.017 209.3
Al (mp-134) <1 1 1> <0 0 1> 0.017 28.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.019 105.8
LiF (mp-1138) <1 0 0> <1 1 1> 0.020 83.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.020 271.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.020 9.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.021 9.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.021 323.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.022 95.0
CdS (mp-672) <1 0 1> <1 0 0> 0.022 226.6
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.022 209.3
NaCl (mp-22862) <1 0 0> <1 1 0> 0.023 130.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.023 232.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.025 66.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.026 256.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.026 183.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.026 95.0
Ge (mp-32) <1 0 0> <1 1 0> 0.026 130.8
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.027 214.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.028 317.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.031 55.7
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.032 287.0
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.033 209.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 53 14 1 0 0
53 132 14 -1 0 0
14 14 45 0 0 0
1 -1 0 17 0 0
0 0 0 0 17 1
0 0 0 0 1 39
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.5 -1.8 -1 0 0
-3.5 9.2 -1.8 1 0 0
-1.8 -1.8 23.3 0 0 0
-1 1 0 59.4 0 0
0 0 0 0 59.4 -2
0 0 0 0 -2 25.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
1.68
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.19 0.00 0.00
0.00 3.19 -0.00
0.00 -0.00 3.01
Dielectric Tensor εij (total)
7.92 0.00 0.00
0.00 7.92 -0.00
0.00 -0.00 4.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.13
Polycrystalline dielectric constant εpoly
(total)
6.66
Refractive Index n
1.77
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(HO)2 (mp-23879) 0.0755 0.000 3
Ni(HO)2 (mp-32403) 0.1739 0.011 3
Cd(HO)2 (mp-625548) 0.1656 0.011 3
Zn(HO)2 (mp-625487) 0.0960 0.084 3
Mn(HO)2 (mp-25546) 0.0980 0.002 3
Cd2H3ClO3 (mp-24015) 0.6890 0.000 4
Na2H6PtO6 (mp-632760) 0.6746 0.000 4
Na2Hf(HO)6 (mp-643896) 0.5543 0.018 4
TcSb(OF4)2 (mp-555059) 0.7196 0.000 4
CdHClO (mp-644222) 0.6445 0.000 4
KO2 (mp-998916) 0.5193 0.046 2
CsO2 (mp-684583) 0.4567 0.044 2
CaC2 (mp-684668) 0.5118 0.065 2
ThC2 (mp-10720) 0.5460 0.389 2
NaO2 (mp-1901) 0.5708 0.000 2
LiAl2H6ClO6 (mp-643655) 0.7373 0.000 5
LiAl2H6BrO6 (mp-1097038) 0.7322 0.000 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv H O
Final Energy/Atom
-5.6654 eV
Corrected Energy
-127.8279 eV
Uncorrected energy = -113.3079 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV Corrected energy = -127.8279 eV

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)