material

NaCa2In

ID:

mp-976261

DOI:

10.17188/1315070


Material Details

Final Magnetic Moment
-0.003 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
-0.248 eV

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

Energy Above Hull / Atom
0.027 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
2.90 g/cm3

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

Decomposes To
Ca2In + Na
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 1 1> <1 0 0> 314.8
GaAs (mp-2534) <1 1 0> <1 0 0> 314.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 314.8
GaN (mp-804) <1 0 0> <1 0 0> 251.8
KCl (mp-23193) <1 0 0> <1 0 0> 314.8
KCl (mp-23193) <1 1 0> <1 1 0> 178.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 63.0
InAs (mp-20305) <1 0 0> <1 0 0> 314.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 314.8
CdS (mp-672) <1 0 0> <1 0 0> 314.8
LiF (mp-1138) <1 0 0> <1 1 0> 267.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 251.8
DyScO3 (mp-31120) <0 1 0> <1 1 0> 89.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 89.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 314.8
BN (mp-984) <1 0 1> <1 1 0> 178.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 314.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 314.8
CdS (mp-672) <1 1 1> <1 0 0> 251.8
LiF (mp-1138) <1 1 0> <1 0 0> 188.9
TePb (mp-19717) <1 1 0> <1 1 0> 178.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 314.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 188.9
CdTe (mp-406) <1 1 0> <1 1 0> 178.1
SiC (mp-7631) <1 0 1> <1 0 0> 251.8
Ag (mp-124) <1 0 0> <1 0 0> 314.8
Ag (mp-124) <1 1 0> <1 1 0> 267.1
BN (mp-984) <1 0 0> <1 0 0> 188.9
BN (mp-984) <1 1 0> <1 0 0> 314.8
Mg (mp-153) <0 0 1> <1 0 0> 314.8
Mg (mp-153) <1 0 0> <1 0 0> 251.8
Al (mp-134) <1 1 0> <1 0 0> 314.8
GaP (mp-2490) <1 0 0> <1 0 0> 63.0
InP (mp-20351) <1 0 0> <1 0 0> 314.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 89.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 89.0
MgO (mp-1265) <1 0 0> <1 0 0> 314.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 314.8
C (mp-66) <1 0 0> <1 0 0> 63.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 89.0
GdScO3 (mp-5690) <1 0 0> <1 0 0> 188.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 63.0
Ni (mp-23) <1 0 0> <1 0 0> 314.8
PbSe (mp-2201) <1 0 0> <1 0 0> 314.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 63.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 188.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 314.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 63.0
PbS (mp-21276) <1 0 0> <1 0 0> 314.8
GaP (mp-2490) <1 1 0> <1 1 0> 89.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 2 2 0 0 0
2 17 2 0 0 0
2 2 17 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
59.6 -6.2 -6.2 0 0 0
-6.2 59.6 -6.2 0 0 0
-6.2 -6.2 59.6 0 0 0
0 0 0 78.5 0 0
0 0 0 0 78.5 0
0 0 0 0 0 78.5
Shear Modulus GV
11 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.01

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
SiBi3 (mp-972837) 0.0000 0.436 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Li3Pr (mp-976321) 0.0000 0.190 2
Na3Bi (mp-977189) 0.0000 0.014 2
V3Mo (mp-972071) 0.0000 0.000 2
Ti2MoPt (mp-865803) 0.0000 0.000 3
TlZn2Tc (mp-631475) 0.0000 0.567 3
VFeRu2 (mp-980749) 0.0000 0.015 3
ErTaOs2 (mp-866299) 0.0000 0.000 3
Tm2ZnPt (mp-865338) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Ti (mp-73) 0.0000 0.114 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: Na_pv Ca_sv In_d
Final Energy/Atom
-2.2684 eV
Corrected Energy
-9.0736 eV
-9.0736 eV = -9.0736 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)