material

NaCaAu2

ID:

mp-865082

DOI:

10.17188/1310377


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
-0.578 eV

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

Energy Above Hull / Atom
0.001 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
8.18 g/cm3

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

Decomposes To
Ca3Au4 + Na2Au + CaAu2
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

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]
GaN (mp-804) <0 0 1> <1 0 0> 309.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 258.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 219.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 219.1
KCl (mp-23193) <1 0 0> <1 0 0> 206.6
KCl (mp-23193) <1 1 0> <1 1 0> 219.1
KCl (mp-23193) <1 1 1> <1 1 1> 268.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 292.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 258.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 258.2
InAs (mp-20305) <1 1 0> <1 1 0> 219.1
InAs (mp-20305) <1 1 1> <1 1 1> 268.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 258.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 146.1
ZnSe (mp-1190) <1 1 1> <1 1 0> 292.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 206.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 258.2
CdS (mp-672) <0 0 1> <1 0 0> 154.9
CdS (mp-672) <1 1 0> <1 1 0> 146.1
LiF (mp-1138) <1 1 1> <1 0 0> 258.2
Te2W (mp-22693) <0 0 1> <1 1 0> 219.1
Te2W (mp-22693) <0 1 0> <1 1 0> 219.1
Te2W (mp-22693) <1 1 0> <1 1 0> 219.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 51.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 206.6
TePb (mp-19717) <1 0 0> <1 0 0> 206.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 219.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 219.1
Te2Mo (mp-602) <1 0 1> <1 1 0> 219.1
Ag (mp-124) <1 1 0> <1 1 0> 73.0
Ag (mp-124) <1 1 1> <1 1 1> 89.4
GaSe (mp-1943) <0 0 1> <1 1 1> 89.4
BN (mp-984) <0 0 1> <1 1 0> 219.1
BN (mp-984) <1 0 0> <1 0 0> 154.9
BN (mp-984) <1 1 0> <1 1 1> 268.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 154.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 309.9
Al (mp-134) <1 0 0> <1 0 0> 206.6
Al (mp-134) <1 1 1> <1 0 0> 258.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 219.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 258.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 258.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 258.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 292.1
SiC (mp-7631) <0 0 1> <1 1 0> 292.1
MgO (mp-1265) <1 1 1> <1 0 0> 154.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 292.1
C (mp-66) <1 0 0> <1 0 0> 51.6
C (mp-66) <1 1 0> <1 1 0> 73.0
C (mp-66) <1 1 1> <1 1 1> 89.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 33 33 0 0 0
33 37 33 0 0 0
33 33 37 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
205.8 -98.1 -98.1 0 0 0
-98.1 205.8 -98.1 0 0 0
-98.1 -98.1 205.8 0 0 0
0 0 0 47.1 0 0
0 0 0 0 47.1 0
0 0 0 0 0 47.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
13.16
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmHfIr2 (mp-980201) 0.0000 0.050 3
MgPaRh2 (mp-977441) 0.0000 0.000 3
LiCa2Rh (mp-862764) 0.0000 0.000 3
PmCdPd2 (mp-862898) 0.0000 0.000 3
V2CrTc (mp-865495) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ErTa3 (mp-984707) 0.0000 0.364 2
Tl3Ir (mp-971750) 0.0000 0.543 2
Tl3H (mp-971826) 0.0000 0.419 2
Rb3Tl (mp-974739) 0.0000 0.117 2
V3Re (mp-865385) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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 Au
Final Energy/Atom
-3.0490 eV
Corrected Energy
-12.1960 eV
-12.1960 eV = -12.1960 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)