material

AcZn3

ID:

mp-864809

DOI:

10.17188/1310179


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
-0.245 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
7.62 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 276.4
AlN (mp-661) <1 0 1> <1 0 0> 276.4
AlN (mp-661) <1 1 0> <1 0 0> 245.7
AlN (mp-661) <1 1 1> <1 1 0> 266.0
GaN (mp-804) <0 0 1> <1 0 0> 276.4
GaN (mp-804) <1 1 1> <1 1 0> 266.0
AlN (mp-661) <0 0 1> <1 0 0> 153.6
AlN (mp-661) <1 0 0> <1 0 1> 207.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 245.7
DyScO3 (mp-31120) <0 1 0> <1 0 1> 310.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 276.4
GaAs (mp-2534) <1 0 0> <1 0 1> 258.8
GaAs (mp-2534) <1 1 1> <0 0 1> 166.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 276.4
ZnSe (mp-1190) <1 0 0> <1 0 1> 258.8
GaN (mp-804) <1 0 1> <0 0 1> 208.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 245.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 215.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 245.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 207.0
CdS (mp-672) <0 0 1> <0 0 1> 291.6
CdS (mp-672) <1 0 0> <1 0 1> 207.0
CdS (mp-672) <1 0 1> <1 0 0> 368.5
LiF (mp-1138) <1 1 1> <1 1 0> 319.2
KCl (mp-23193) <1 1 1> <1 1 0> 212.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 337.8
Te2W (mp-22693) <0 0 1> <1 0 0> 215.0
Te2W (mp-22693) <0 1 0> <0 0 1> 208.3
TePb (mp-19717) <1 1 1> <0 0 1> 291.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 215.0
InAs (mp-20305) <1 0 0> <0 0 1> 291.6
InAs (mp-20305) <1 1 0> <0 0 1> 208.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 166.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 245.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 208.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 215.0
Ag (mp-124) <1 0 0> <0 0 1> 208.3
Ag (mp-124) <1 1 1> <0 0 1> 125.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 276.4
CdS (mp-672) <1 1 0> <1 0 0> 153.6
LiF (mp-1138) <1 0 0> <1 0 1> 310.6
LiF (mp-1138) <1 1 0> <1 0 1> 207.0
BN (mp-984) <1 0 0> <1 0 0> 215.0
BN (mp-984) <1 0 1> <1 0 0> 337.8
BN (mp-984) <1 1 0> <1 0 0> 245.7
BN (mp-984) <1 1 1> <1 0 0> 276.4
Ag (mp-124) <1 1 0> <0 0 1> 291.6
Al (mp-134) <1 1 0> <1 0 1> 207.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 337.8
GaSe (mp-1943) <0 0 1> <0 0 1> 166.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.231 23.395 3.005 6.355
pack_evans_james -2.231 23.397 0.333 3.454
vinet -2.231 23.381 3.060 5.289
tait -2.231 23.379 0.337 5.597
birch_euler -2.231 23.393 0.377 0.465
pourier_tarantola -2.232 23.375 0.058 2.513
birch_lagrange -2.236 23.386 0.216 6.151
murnaghan -2.230 23.421 0.325 3.318
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaMg6Si (mp-1099335) 0.5456 0.224 3
CsMg6Sn (mp-1021404) 0.6685 0.294 3
KBaMg6 (mp-1021345) 0.7347 0.217 3
RbBaMg6 (mp-1017171) 0.6917 0.243 3
CsSrMg6 (mp-1017085) 0.7039 0.272 3
NaCo3 (mp-973352) 0.2259 0.644 2
PrMo3 (mp-978086) 0.1718 0.581 2
Re3Bi (mp-974568) 0.1756 0.992 2
RbTl3 (mp-867797) 0.0896 0.009 2
AcAl3 (mp-862617) 0.2333 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ac Zn
Final Energy/Atom
-2.2257 eV
Corrected Energy
-17.8057 eV
-17.8057 eV = -17.8057 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)