material

Ca2Fe2O5

ID:

mp-690093

DOI:

10.17188/1284464


Material Details

Final Magnetic Moment
20.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.382 eV

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

Energy Above Hull / Atom
0.162 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
3.92 g/cm3

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

Decomposes To
Ca(FeO2)2 + CaO
Band Gap
1.049 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.011 160.5
MgO (mp-1265) <1 1 1> <0 1 0> 0.014 156.4
CdS (mp-672) <1 1 1> <0 1 0> 0.018 156.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.021 343.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.021 152.8
Cu (mp-30) <1 0 0> <1 -1 0> 0.023 236.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.024 152.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.026 343.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.033 120.4
ZnSe (mp-1190) <1 1 1> <1 0 -1> 0.040 344.4
BN (mp-984) <0 0 1> <1 -1 1> 0.041 114.0
C (mp-48) <0 0 1> <1 0 1> 0.044 122.0
Al2O3 (mp-1143) <0 0 1> <1 -1 -1> 0.046 257.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.048 317.7
Ni (mp-23) <1 1 1> <0 0 1> 0.051 191.0
YAlO3 (mp-3792) <1 0 1> <1 -1 1> 0.053 342.1
BN (mp-984) <1 0 0> <0 1 -1> 0.062 173.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.067 160.5
MgF2 (mp-1249) <1 0 0> <1 -1 0> 0.077 189.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.078 305.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.080 160.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.092 200.6
PbS (mp-21276) <1 0 0> <0 1 -1> 0.095 217.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.097 200.6
Al (mp-134) <1 1 0> <0 1 1> 0.098 255.8
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.101 195.5
MgO (mp-1265) <1 0 0> <0 1 -1> 0.102 217.2
InP (mp-20351) <1 1 0> <0 0 1> 0.105 152.8
TePb (mp-19717) <1 1 0> <1 0 0> 0.106 120.4
CdS (mp-672) <1 0 1> <1 0 -1> 0.106 98.4
C (mp-66) <1 1 0> <1 0 0> 0.109 160.5
CdS (mp-672) <0 0 1> <1 1 0> 0.110 317.7
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.114 295.2
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.116 195.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.120 80.3
SrTiO3 (mp-4651) <0 0 1> <1 -1 1> 0.121 342.1
InSb (mp-20012) <1 0 0> <0 1 0> 0.122 312.8
SiC (mp-8062) <1 0 0> <0 1 1> 0.131 191.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.131 200.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.133 127.1
Al (mp-134) <1 1 1> <0 0 1> 0.135 305.7
ZrO2 (mp-2858) <1 1 1> <0 1 -1> 0.136 304.1
CdTe (mp-406) <1 0 0> <0 1 0> 0.137 312.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.145 195.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.153 254.1
NaCl (mp-22862) <1 1 0> <0 1 0> 0.156 273.7
ZrO2 (mp-2858) <1 0 0> <0 1 -1> 0.161 86.9
TeO2 (mp-2125) <0 0 1> <0 1 -1> 0.168 130.3
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.170 312.8
KCl (mp-23193) <1 0 0> <1 -1 0> 0.173 331.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 91 76 -8 -35 -8
91 146 53 -6 9 -33
76 53 141 26 -17 -19
-8 -6 26 46 -21 7
-35 9 -17 -21 54 3
-8 -33 -19 7 3 54
Compliance Tensor Sij (10-12Pa-1)
12.4 -7.6 -5.3 11.3 12.6 -6.9
-7.6 14 -0.1 -5.5 -10.1 8.6
-5.3 -0.1 12.2 -10.8 -4.2 5.1
11.3 -5.5 -10.8 41.8 22.4 -12.2
12.6 -10.1 -4.2 22.4 36.8 -10.9
-6.9 8.6 5.1 -12.2 -10.9 26.9
Shear Modulus GV
49 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
3.83
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2AgWO6 (mvc-5942) 0.4800 0.084 4
Na2CuSbS3 (mp-555871) 0.5423 0.000 4
Li4Fe2Cu3O10 (mp-849416) 0.5041 0.093 4
Li2V(OF)2 (mp-764705) 0.5199 0.105 4
Li3TiMn3O8 (mp-765898) 0.5437 0.066 4
Te16Rh11 (mp-684869) 0.5465 0.234 2
Pb3O4 (mp-636813) 0.5778 0.037 2
Cr3N4 (mp-1014365) 0.6361 0.160 2
Sr4N3 (mp-685023) 0.5812 0.232 2
Fe7S8 (mp-850411) 0.4730 0.169 2
CaCoO2 (mvc-13795) 0.4605 0.185 3
Tl2Sn2S3 (mp-28011) 0.5164 0.000 3
Na2TeO4 (mp-560613) 0.5097 0.000 3
Li2Fe2S3 (mp-757098) 0.5099 0.255 3
Li2MnF4 (mp-763349) 0.5080 0.071 3
NaLiV(OF)2 (mp-764851) 0.7013 0.082 5
Ca14La6Mg3Ti17O60 (mp-695227) 0.6941 0.012 5
Li4VTe(WO6)2 (mp-778316) 0.6966 0.059 5
Na7Ca3Ta7Ti3O30 (mp-695426) 0.7126 0.014 5
Ca5Gd3Ti5Mn3O24 (mp-744410) 0.6786 0.018 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
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Ca_sv Fe_pv O
Final Energy/Atom
-6.4553 eV
Corrected Energy
-134.1505 eV
-134.1505 eV = -116.1956 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 7.0229 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)