material

AcI3

ID:

mp-861867

DOI:

10.17188/1309273

Warnings: [?]
  1. Volume change > 20.0%

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
-1.524 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
3.95 g/cm3

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

Decomposes To
Stable
Band Gap
2.589 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.001 116.4
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.001 127.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 116.4
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.001 127.1
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.002 146.1
CdSe (mp-2691) <1 1 1> <1 0 0> 0.003 203.6
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.003 127.1
GaSb (mp-1156) <1 1 1> <1 0 0> 0.003 203.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 152.7
C (mp-48) <1 0 1> <1 0 0> 0.006 254.5
PbSe (mp-2201) <1 1 1> <1 0 0> 0.006 203.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.007 152.7
AlN (mp-661) <1 0 1> <1 0 0> 0.007 254.5
C (mp-66) <1 1 1> <1 0 0> 0.010 203.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.013 203.6
Al (mp-134) <1 1 0> <1 0 1> 0.013 254.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.015 254.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.016 203.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.016 264.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.019 203.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.020 254.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.030 203.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.031 305.4
CdS (mp-672) <1 1 1> <1 1 0> 0.043 264.5
BN (mp-984) <0 0 1> <1 0 0> 0.048 152.7
Cu (mp-30) <1 1 1> <1 0 0> 0.050 203.6
BN (mp-984) <1 1 0> <1 0 0> 0.050 101.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.055 305.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.057 203.6
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.068 264.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.069 152.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.070 152.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.074 203.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.075 203.6
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.092 203.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.097 254.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.117 203.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.143 203.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.176 254.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.182 203.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.236 264.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.267 254.5
GaN (mp-804) <1 0 1> <1 0 0> 0.330 152.7
AlN (mp-661) <1 0 0> <1 1 0> 0.364 264.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.406 254.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.409 152.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.431 264.5
C (mp-48) <0 0 1> <1 0 0> 0.433 254.5
C (mp-48) <1 1 0> <1 0 0> 0.438 101.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 1 1 -0 0 0
1 1 1 -0 0 0
1 1 32 0 0 0
-0 -0 0 1 0 0
0 0 0 0 1 -0
0 0 0 0 -0 -0
Compliance Tensor Sij (10-12Pa-1)
-5958.8 6756 -17.3 0 0 0
6756 -5958.8 -17.3 0 0 0
-17.3 -17.3 31.7 0 0 0
0 0 0 1802.3 0 0
0 0 0 0 1802.3 0
0 0 0 0 0 -25429.7
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
-107.25
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ac I
Final Energy/Atom
-3.6895 eV
Corrected Energy
-29.5157 eV
-29.5157 eV = -29.5157 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)