material

CaTi4(CuO4)3

ID:

mp-22592

DOI:

10.17188/1198807


Tags: Calcium copper titanate (0.25/0.75/1) Calcium tricopper tetratitanium oxide Calcium tricopper tetratitanate Calcium tricuprotetratitanate Calcium tricopper tetrakis(titanate) Calcium copper titanium oxide (0.5/1.5/2/6)

Material Details

Final Magnetic Moment
2.992 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.713 eV

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

Energy Above Hull / Atom
0.054 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
4.92 g/cm3

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

Decomposes To
TiO2 + Ca2Ti3O8 + CuO
Band Gap
0.000 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

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]
Cu (mp-30) <1 1 0> <1 1 0> 0.000 314.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.001 288.8
Al (mp-134) <1 0 0> <1 0 0> 0.003 277.9
Ni (mp-23) <1 1 0> <1 1 0> 0.009 157.2
Ni (mp-23) <1 0 0> <1 0 0> 0.010 111.1
C (mp-66) <1 1 1> <1 1 1> 0.010 288.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.013 277.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.017 288.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.025 288.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.028 277.9
Mg (mp-153) <1 0 0> <1 0 0> 0.041 166.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.042 277.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.056 55.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.060 55.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.061 111.1
GaN (mp-804) <1 1 0> <1 1 0> 0.071 235.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.072 235.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.080 78.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.084 222.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.085 96.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.092 157.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.100 314.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.104 222.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.106 222.3
Ag (mp-124) <1 0 0> <1 0 0> 0.120 222.3
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.134 288.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.146 277.9
GaN (mp-804) <0 0 1> <1 1 0> 0.165 314.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.166 277.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.171 314.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.192 55.6
PbS (mp-21276) <1 1 1> <1 1 0> 0.202 314.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.235 288.8
Au (mp-81) <1 0 0> <1 0 0> 0.244 222.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.247 277.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.253 96.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.256 277.9
GaN (mp-804) <1 0 0> <1 0 0> 0.261 166.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.266 288.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.269 235.8
Mg (mp-153) <1 1 0> <1 1 0> 0.284 235.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.321 277.9
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.325 288.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.353 222.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.366 96.3
InP (mp-20351) <1 0 0> <1 0 0> 0.369 277.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.370 78.6
Ni (mp-23) <1 1 1> <1 1 0> 0.375 314.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.406 157.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.413 222.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
371 119 119 -0 -0 0
119 371 119 0 -0 0
119 119 371 0 -0 0
-0 0 0 95 0 -0
-0 -0 -0 0 95 -0
0 0 0 -0 -0 95
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.8 -0.8 0 0 0
-0.8 3.2 -0.8 0 0 0
-0.8 -0.8 3.2 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 10.5
Shear Modulus GV
107 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.28

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti4Zn(CuO4)3 (mvc-7848) 0.0182 0.139 4
MgTi4(CuO4)3 (mvc-7838) 0.0836 0.125 4
CaV4(CuO4)3 (mp-542267) 0.1093 0.073 4
Ti4Cd(CuO4)3 (mp-504862) 0.0450 0.075 4
CaCu3(GeO3)4 (mp-17599) 0.1279 0.100 4
CaMn7O12 (mp-541644) 0.1227 0.016 3
NaMn7O12 (mp-18999) 0.2111 0.025 3
LaMn7O12 (mp-567029) 0.1295 0.015 3
PrMn7O12 (mp-19354) 0.1909 0.020 3
Li3CuF6 (mp-760812) 0.1885 0.052 3
NdTi3Fe(CuO4)3 (mp-39888) 0.1306 0.054 5
CaCr2Cu3(SbO6)2 (mp-510534) 0.1347 0.058 5
CaNb2Ga2(CuO4)3 (mp-686705) 0.1335 0.095 5
CaGa2Cu3(RuO6)2 (mp-720504) 0.1550 0.041 5
CaGa2Cu3(SbO6)2 (mp-41331) 0.1297 0.086 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
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: O Ca_sv Ti_pv Cu_pv
Final Energy/Atom
-7.5475 eV
Corrected Energy
-159.3782 eV
-159.3782 eV = -150.9507 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164544
  • 164545
  • 32002
  • 164546
  • 51620
  • 161826
  • 1360
  • 95714
  • 164547
  • 167254
  • 156375
  • 91096
  • 91097
  • 246526
  • 164543

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)