material

Ca3AsN

ID:

mp-4192

DOI:

10.17188/1207945


Tags: Calcium arsenide nitride Tricalcium arsenide 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
-1.175 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
3.19 g/cm3

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

Decomposes To
Stable
Band Gap
0.894 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
Pnma [62]
Hall
-P 2ac 2n
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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.000 227.4
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.002 157.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.003 157.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.003 129.1
GaP (mp-2490) <1 1 1> <1 0 1> 0.004 157.9
SiC (mp-11714) <0 0 1> <1 0 1> 0.004 157.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.008 90.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.009 129.1
Cu (mp-30) <1 1 1> <1 0 1> 0.010 157.9
Au (mp-81) <1 0 0> <0 0 1> 0.013 227.4
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.014 203.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.029 322.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.038 227.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.044 181.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.047 318.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.050 129.1
Ag (mp-124) <1 0 0> <0 0 1> 0.053 227.4
Ni (mp-23) <1 1 0> <1 0 0> 0.066 193.6
C (mp-66) <1 0 0> <0 0 1> 0.067 227.4
Ag (mp-124) <1 1 0> <1 0 0> 0.067 193.6
Mg (mp-153) <1 1 0> <1 0 0> 0.069 258.2
Ag (mp-124) <1 1 1> <1 0 1> 0.081 236.9
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.084 203.9
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.089 157.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.091 236.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.111 322.7
CsI (mp-614603) <1 1 0> <1 0 0> 0.114 258.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.123 322.7
Si (mp-149) <1 1 1> <1 0 1> 0.128 157.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.130 193.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.131 193.6
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.135 157.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.137 227.4
Au (mp-81) <1 1 0> <1 0 0> 0.139 193.6
Si (mp-149) <1 1 0> <1 0 0> 0.147 129.1
GaN (mp-804) <0 0 1> <1 0 0> 0.151 322.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.154 129.1
GaN (mp-804) <1 1 0> <1 0 0> 0.158 258.2
Au (mp-81) <1 1 1> <1 0 1> 0.160 236.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.162 236.9
CdS (mp-672) <1 0 0> <0 0 1> 0.166 227.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.175 322.7
C (mp-66) <1 1 1> <1 0 1> 0.180 157.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.188 227.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.190 227.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.194 258.2
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.202 157.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.209 272.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.211 258.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.220 258.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 27 32 0 0 0
27 122 34 0 0 0
32 34 115 0 0 0
0 0 0 46 0 0
0 0 0 0 45 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
9.8 -1.5 -2.3 0 0 0
-1.5 9.2 -2.3 0 0 0
-2.3 -2.3 10 0 0 0
0 0 0 21.6 0 0
0 0 0 0 22.1 0
0 0 0 0 0 21.1
Shear Modulus GV
45 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: N Ca_sv As
Final Energy/Atom
-4.8961 eV
Corrected Energy
-97.9222 eV
-97.9222 eV = -97.9222 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.76 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.76 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.59 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.59 eV
derivative discontinuity
functional
GLLB-SC
0.82 eV

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ICSD IDs
  • 72865
  • 72866
  • 72867
  • 657354
  • 657355
  • 657356

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)