material

Ca2AuN

ID:

mp-29175

DOI:

10.17188/1203464


Tags: Dicalcium auride nitride

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
Unknown
Formation Energy / Atom
-0.903 eV

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

Energy Above Hull / Atom
0.000 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
5.98 g/cm3

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

Decomposes To
Stable
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <1 1 0> <0 1 0> 0.007 318.2
Al (mp-134) <1 1 1> <0 1 0> 0.012 141.4
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.024 141.4
Ni (mp-23) <1 1 1> <0 1 0> 0.028 300.5
LiF (mp-1138) <1 1 0> <0 1 0> 0.045 70.7
Ge (mp-32) <1 1 0> <0 1 0> 0.050 141.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.052 195.3
C (mp-66) <1 0 0> <0 1 0> 0.067 88.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.068 335.9
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.068 335.9
Si (mp-149) <1 1 0> <0 1 0> 0.071 335.9
GaAs (mp-2534) <1 1 0> <0 1 0> 0.072 141.4
C (mp-48) <1 0 1> <0 1 0> 0.074 159.1
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.075 282.9
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.076 260.4
GaN (mp-804) <1 1 0> <0 1 0> 0.077 318.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.077 65.1
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.080 265.2
InAs (mp-20305) <1 1 1> <0 1 0> 0.081 265.2
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.094 141.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.094 159.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.095 247.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.098 159.1
AlN (mp-661) <1 0 1> <0 0 1> 0.108 325.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.112 123.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.112 123.7
CdSe (mp-2691) <1 1 1> <0 1 0> 0.116 265.2
SiC (mp-11714) <1 0 1> <0 1 0> 0.122 194.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.132 195.3
GaSb (mp-1156) <1 1 1> <0 1 0> 0.134 265.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.136 260.4
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.141 335.9
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.141 202.4
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.146 282.9
Ni (mp-23) <1 1 0> <0 1 0> 0.148 17.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.159 223.5
PbSe (mp-2201) <1 1 1> <0 1 0> 0.162 265.2
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.162 106.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.164 265.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.168 325.5
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.170 159.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.171 194.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.172 265.2
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.174 300.5
SiC (mp-8062) <1 1 1> <0 1 0> 0.175 265.2
Te2W (mp-22693) <0 0 1> <0 1 1> 0.185 67.5
MgO (mp-1265) <1 1 1> <0 1 0> 0.186 282.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.188 325.5
AlN (mp-661) <1 1 1> <0 1 0> 0.190 335.9
Te2W (mp-22693) <0 1 1> <0 1 0> 0.190 176.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 41 32 0 0 0
41 100 32 0 0 0
32 32 109 0 0 0
0 0 0 23 0 0
0 0 0 0 30 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
11 -3.8 -2.1 0 0 0
-3.8 12.4 -2.6 0 0 0
-2.1 -2.6 10.6 0 0 0
0 0 0 44 0 0
0 0 0 0 33.6 0
0 0 0 0 0 27.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: N Ca_sv Au
Final Energy/Atom
-4.7093 eV
Corrected Energy
-37.6747 eV
-37.6747 eV = -37.6747 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85528

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)