material

CaFeO2

ID:

mp-24946

DOI:

10.17188/1200354


Tags: High pressure experimental phase Calcium iron(II) oxide

Material Details

Final Magnetic Moment
8.000 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
-2.415 eV

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

Energy Above Hull / Atom
0.075 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
4.11 g/cm3

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

Decomposes To
FeO + CaO
Band Gap
0.424 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 144.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 16.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.005 64.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.008 208.3
C (mp-66) <1 0 0> <0 0 1> 0.009 64.1
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.013 103.3
SiC (mp-11714) <1 1 1> <1 0 1> 0.014 164.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.018 144.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.029 297.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.036 271.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.040 91.3
MgO (mp-1265) <1 0 0> <1 1 1> 0.042 72.9
BN (mp-984) <1 0 1> <1 0 0> 0.047 180.8
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.049 61.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.064 64.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.070 72.9
Ni (mp-23) <1 1 1> <1 1 0> 0.077 127.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.079 144.2
Te2W (mp-22693) <0 1 0> <1 0 1> 0.081 267.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.081 144.1
C (mp-48) <0 0 1> <1 1 0> 0.089 36.5
Cu (mp-30) <1 1 0> <1 0 0> 0.093 129.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.094 237.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.095 61.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.096 32.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.098 155.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.099 193.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.101 255.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.108 164.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.115 219.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.122 284.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.123 90.4
BN (mp-984) <1 1 0> <1 1 0> 0.126 237.5
CdS (mp-672) <1 0 0> <0 0 1> 0.128 256.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.142 271.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.142 271.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.146 64.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.152 91.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.152 38.7
CdS (mp-672) <1 1 1> <0 0 1> 0.156 208.3
GaN (mp-804) <1 0 1> <1 0 0> 0.159 38.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.159 16.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.166 116.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.167 322.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.168 116.2
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.171 144.1
Au (mp-81) <1 1 0> <0 0 1> 0.176 272.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.177 310.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.178 80.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.183 167.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 21 21 0 0 0
21 265 146 0 0 0
21 146 265 0 0 0
0 0 0 134 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
6.3 -0.3 -0.3 0 0 0
-0.3 5.4 -3 0 0 0
-0.3 -3 5.4 0 0 0
0 0 0 7.5 0 0
0 0 0 0 44.6 0
0 0 0 0 0 44.6
Shear Modulus GV
69 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
3.80
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3Cu2(BrO2)2 (mp-545706) 0.5444 0.000 4
CO3 (mp-995196) 0.2769 3.072 2
CaFeO2 (mvc-16214) 0.0591 0.075 3
SrFeO2 (mp-24964) 0.2481 0.011 3
LaNiO2 (mp-25097) 0.2147 0.395 3
CaCuO2 (mp-4826) 0.2032 0.001 3
NdNiO2 (mp-542468) 0.1977 0.415 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: O Ca_sv Fe_pv
Final Energy/Atom
-6.4693 eV
Corrected Energy
-60.0294 eV
-60.0294 eV = -51.7542 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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User remarks:
  • High pressure experimental phase
  • Calcium iron(II) oxide

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)