material

Rb3Ca

ID:

mp-975043

DOI:

10.17188/1314700


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
Non-magnetic
Formation Energy / Atom
0.183 eV

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

Energy Above Hull / Atom
0.183 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
1.67 g/cm3

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

Decomposes To
Ca + Rb
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 130.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 261.0
GaN (mp-804) <1 0 0> <1 0 0> 268.9
GaN (mp-804) <1 0 1> <1 0 0> 268.9
GaN (mp-804) <1 1 1> <1 0 1> 298.9
InAs (mp-20305) <1 0 0> <0 0 1> 348.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 253.6
CdS (mp-672) <0 0 1> <0 0 1> 348.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 126.8
AlN (mp-661) <0 0 1> <0 0 1> 348.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 126.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 217.5
TePb (mp-19717) <1 0 0> <0 0 1> 43.5
Ag (mp-124) <1 1 0> <1 0 0> 268.9
GaSe (mp-1943) <0 0 1> <0 0 1> 304.6
GaAs (mp-2534) <1 0 0> <0 0 1> 174.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 348.1
GaN (mp-804) <0 0 1> <0 0 1> 217.5
BN (mp-984) <0 0 1> <0 0 1> 348.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 174.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 217.5
CdS (mp-672) <1 1 1> <0 0 1> 217.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 348.1
LiF (mp-1138) <1 0 0> <0 0 1> 217.5
TePb (mp-19717) <1 1 0> <1 0 0> 179.3
Ag (mp-124) <1 0 0> <0 0 1> 87.0
MoS2 (mp-1434) <0 0 1> <1 0 1> 298.9
Al (mp-134) <1 0 0> <0 0 1> 217.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 348.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 99.6
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 99.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 43.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 304.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 298.9
C (mp-66) <1 0 0> <0 0 1> 217.5
C (mp-66) <1 1 0> <0 0 1> 348.1
Mg (mp-153) <1 0 0> <0 0 1> 348.1
GaP (mp-2490) <1 1 1> <0 0 1> 261.0
Ni (mp-23) <1 0 0> <0 0 1> 217.5
Al (mp-134) <1 1 0> <1 1 0> 253.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 179.3
CdTe (mp-406) <1 0 0> <0 0 1> 43.5
CdTe (mp-406) <1 1 0> <1 1 0> 126.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 199.3
PbSe (mp-2201) <1 0 0> <0 0 1> 348.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 348.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 217.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 174.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 126.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 261.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 7 9 0 0 0
7 9 9 0 0 0
9 9 8 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
293.9 -497.9 233.3 0 0 0
-497.9 293.9 233.3 0 0 0
233.3 233.3 -407 0 0 0
0 0 0 357.9 0 0
0 0 0 0 357.9 0
0 0 0 0 0 245.4
Shear Modulus GV
2 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
-2.64
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.0219 0.003 3
CrCoPt2 (mp-570863) 0.1163 0.036 3
LiCa6Ge (mp-12609) 0.1343 0.194 3
GaFeNi2 (mp-1065359) 0.1178 0.074 3
GaCo2Ni (mp-1018060) 0.1270 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.1771 0.030 4
CrFeCoNi (mp-1012640) 0.3174 0.060 4
CrFeCoNi (mp-1096923) 0.3644 0.132 4
ScRu3 (mp-973022) 0.0091 0.247 2
Tl3V (mp-981210) 0.0068 0.513 2
Rb3Lu (mp-974966) 0.0051 0.616 2
RbSr3 (mp-975222) 0.0091 0.134 2
Li3Ac (mp-976407) 0.0002 0.177 2
In (mp-85) 0.1068 0.003 1
Pr (mp-97) 0.1163 0.016 1
Ce (mp-567332) 0.1182 0.001 1
Rb (mp-12628) 0.1096 0.006 1
La (mp-156) 0.0261 0.025 1
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
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv Ca_sv
Final Energy/Atom
-1.0491 eV
Corrected Energy
-4.1963 eV
-4.1963 eV = -4.1963 eV (uncorrected energy)

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)