material

AcCl3

ID:

mp-27971

DOI:

10.17188/1202113


Tags: Actinium chloride

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
-2.930 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
5.086 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/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 208.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.004 245.3
Si (mp-149) <1 1 1> <0 0 1> 0.007 52.1
Ag (mp-124) <1 1 1> <0 0 1> 0.015 208.3
C (mp-66) <1 1 1> <0 0 1> 0.017 156.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 156.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.018 52.1
LiF (mp-1138) <1 1 0> <1 0 1> 0.019 188.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.019 188.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 156.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.022 156.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.024 212.4
Ge (mp-32) <1 1 0> <1 0 1> 0.024 188.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.036 251.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.037 52.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.039 354.0
Au (mp-81) <1 1 1> <0 0 1> 0.041 208.3
Si (mp-149) <1 1 0> <1 0 1> 0.043 125.9
BN (mp-984) <0 0 1> <1 1 0> 0.043 306.6
KCl (mp-23193) <1 0 0> <1 1 0> 0.047 122.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.047 306.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.047 306.6
Al (mp-134) <1 0 0> <1 1 0> 0.054 245.3
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.055 306.6
Cu (mp-30) <1 1 1> <0 0 1> 0.057 156.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.057 208.3
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.065 241.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.067 306.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.070 251.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.073 245.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.075 283.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.078 247.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.081 52.1
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.090 125.9
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.091 188.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.097 247.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.104 208.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.106 141.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.109 208.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.112 177.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.112 251.9
Cu (mp-30) <1 1 0> <1 1 1> 0.114 241.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.114 177.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.122 247.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.136 141.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.137 251.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.141 245.3
Si (mp-149) <1 0 0> <1 0 0> 0.141 177.0
Ni (mp-23) <1 0 0> <1 0 0> 0.144 247.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.148 156.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
38 16 22 0 0 0
16 38 22 0 0 0
22 22 61 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
36.5 -10.2 -9.6 0 0 0
-10.2 36.5 -9.6 0 0 0
-9.6 -9.6 23.3 0 0 0
0 0 0 50.8 0 0
0 0 0 0 50.8 0
0 0 0 0 0 93.4
Shear Modulus GV
15 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cl Ac
Final Energy/Atom
-4.8964 eV
Corrected Energy
-39.1716 eV
-39.1716 eV = -39.1716 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 31569

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)