material

Ca4TiN4

ID:

mp-568469

DOI:

10.17188/1274450


Tags: High pressure experimental phase Tetracalcium titanium tetranitride

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
-1.313 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
3.06 g/cm3

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

Decomposes To
Stable
Band Gap
1.530 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <1 0 1> <1 0 1> 0.014 178.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.022 212.8
KCl (mp-23193) <1 1 1> <0 1 0> 0.022 212.8
LiTaO3 (mp-3666) <1 1 1> <1 -1 0> 0.032 257.4
CdWO4 (mp-19387) <1 0 0> <0 1 -1> 0.035 281.0
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.037 297.8
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.042 181.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.042 181.1
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.043 212.8
LiAlO2 (mp-3427) <1 1 0> <1 1 -1> 0.044 232.4
BN (mp-984) <1 1 1> <1 1 1> 0.047 238.3
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.053 164.2
LiNbO3 (mp-3731) <1 1 1> <1 -1 0> 0.053 257.4
LiNbO3 (mp-3731) <1 1 0> <1 -1 0> 0.059 257.4
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.060 254.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.060 155.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.068 235.6
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.074 319.3
TiO2 (mp-2657) <1 0 1> <0 1 -1> 0.074 281.0
CdS (mp-672) <1 1 0> <1 0 1> 0.076 297.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 -1> 0.077 154.9
Ga2O3 (mp-886) <1 0 -1> <1 -1 1> 0.087 191.9
BN (mp-984) <1 1 0> <1 1 0> 0.088 301.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.092 269.2
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.096 254.9
LiF (mp-1138) <1 0 0> <0 1 1> 0.101 218.9
ZnO (mp-2133) <0 0 1> <1 -1 -1> 0.103 176.5
GdScO3 (mp-5690) <1 1 1> <1 -1 1> 0.104 287.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.105 178.7
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.120 319.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.122 319.3
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.127 238.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.129 101.0
C (mp-66) <1 0 0> <0 0 1> 0.139 101.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.150 310.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.154 269.2
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.155 238.2
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.169 178.7
Mg (mp-153) <1 1 0> <0 0 1> 0.169 235.6
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.175 212.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.176 269.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.183 235.6
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.188 178.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.190 258.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.193 258.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.200 319.3
Si (mp-149) <1 1 0> <0 1 0> 0.201 212.8
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.204 212.8
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.204 178.7
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.204 269.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 74 56 -10 11 13
74 150 61 4 12 -11
56 61 165 10 5 3
-10 4 10 53 -3 3
11 12 5 -3 44 -5
13 -11 3 3 -5 50
Compliance Tensor Sij (10-12Pa-1)
13.9 -6.2 -2.5 3.8 -1.8 -5.2
-6.2 10.9 -1.8 -1.9 -0.9 4.2
-2.5 -1.8 7.7 -1.9 0.1 -0.1
3.8 -1.9 -1.9 20.3 0.9 -2.5
-1.8 -0.9 0.1 0.9 23.8 2.7
-5.2 4.2 -0.1 -2.5 2.7 22.8
Shear Modulus GV
46 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na4SnO4 (mp-9655) 0.2736 0.000 3
Na4NiO4 (mp-764041) 0.2382 0.026 3
Na4MnO4 (mp-853250) 0.2599 0.003 3
Na4VO4 (mp-849942) 0.2719 0.000 3
Sr4ZrN4 (mp-1029580) 0.2085 0.000 3
Li6Co(SiO4)2 (mp-764961) 0.4329 0.071 4
Li4CoO3F (mp-780117) 0.5616 0.103 4
Na4Mo(NO)2 (mp-18772) 0.5372 0.062 4
Na4W(NO)2 (mp-19125) 0.5654 0.156 4
Li6Fe(SiO4)2 (mp-768001) 0.4929 0.063 4
Li4V2SiGeO10 (mp-767460) 0.6955 0.003 5
Li2CrPO4F (mp-770894) 0.7152 0.007 5
Li4V2SiGeO10 (mp-774004) 0.7312 0.003 5
Li2MnPO4F (mp-25562) 0.6958 0.048 5
Li2FePO4F (mp-25688) 0.7223 0.040 5
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: Ca_sv Ti_pv N
Final Energy/Atom
-6.6230 eV
Corrected Energy
-119.2143 eV
-119.2143 eV = -119.2143 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 172879
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetracalcium titanium tetranitride

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)