material

Ac

ID:

mp-862690

DOI:

10.17188/1309531


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
0.000 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
8.28 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

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%)

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]
CeO2 (mp-20194) <1 0 0> <0 0 1> 294.0
GaAs (mp-2534) <1 0 0> <0 0 1> 168.0
GaAs (mp-2534) <1 1 1> <0 0 1> 56.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 350.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 266.0
GaN (mp-804) <0 0 1> <0 0 1> 168.0
GaN (mp-804) <1 0 0> <1 0 1> 270.6
GaN (mp-804) <1 0 1> <1 0 0> 156.9
GaN (mp-804) <1 1 0> <0 0 1> 294.0
GaN (mp-804) <1 1 1> <1 0 1> 216.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 261.4
KCl (mp-23193) <1 0 0> <0 0 1> 322.0
KCl (mp-23193) <1 1 1> <0 0 1> 224.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 98.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 209.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 224.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 336.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 216.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 313.7
InAs (mp-20305) <1 0 0> <1 0 1> 270.6
InAs (mp-20305) <1 1 0> <0 0 1> 210.0
InAs (mp-20305) <1 1 1> <0 0 1> 266.0
AlN (mp-661) <0 0 1> <0 0 1> 98.0
AlN (mp-661) <1 0 0> <0 0 1> 140.0
AlN (mp-661) <1 0 1> <0 0 1> 294.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 112.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 266.0
AlN (mp-661) <1 1 0> <1 1 0> 271.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 168.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 56.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 112.0
CdS (mp-672) <0 0 1> <0 0 1> 182.0
CdS (mp-672) <1 0 1> <0 0 1> 224.0
LiF (mp-1138) <1 1 0> <1 0 0> 209.1
CdS (mp-672) <1 0 0> <1 0 0> 261.4
CdS (mp-672) <1 1 0> <0 0 1> 252.0
LiF (mp-1138) <1 0 0> <0 0 1> 84.0
LiF (mp-1138) <1 1 1> <0 0 1> 266.0
Te2W (mp-22693) <0 1 0> <0 0 1> 210.0
Te2W (mp-22693) <0 0 1> <1 1 0> 90.6
Te2W (mp-22693) <0 1 1> <0 0 1> 182.0
TePb (mp-19717) <1 1 1> <0 0 1> 224.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 182.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 261.4
TePb (mp-19717) <1 0 0> <1 0 0> 261.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 42.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 210.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 266.0
Ag (mp-124) <1 1 0> <0 0 1> 280.0
Ag (mp-124) <1 1 1> <0 0 1> 126.0
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 -4.106 45.328 1.385 2.295
pack_evans_james -4.106 45.327 0.154 2.104
vinet -4.106 45.321 1.396 3.174
tait -4.107 45.307 0.156 4.183
birch_euler -4.107 45.312 0.175 -0.850
pourier_tarantola -4.106 45.324 0.026 1.105
birch_lagrange -4.109 45.342 0.093 4.942
murnaghan -4.106 45.345 0.151 2.049
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg14GaSi (mp-1026677) 0.1518 0.045 3
Mg14AlGa (mp-1028222) 0.1512 0.013 3
LiMg14Al (mp-1028208) 0.1517 0.020 3
LiMg14Ga (mp-1026776) 0.1519 0.020 3
Mg14AlSi (mp-1028210) 0.1519 0.049 3
Cr8Ni50Mo15W2 (mp-767372) 0.2241 0.030 4
CrFeCoNi (mp-1012640) 0.2779 0.060 4
CrFeCoNi (mp-1096923) 0.3788 0.132 4
Mg3In (mp-697180) 0.0735 0.004 2
MgAu3 (mp-30408) 0.1123 0.000 2
HfPd3 (mp-11453) 0.0512 0.000 2
ZrPd3 (mp-30842) 0.0803 0.000 2
HfPt3 (mp-11456) 0.0690 0.000 2
Cs (mp-639727) 0.0089 0.007 1
Tl (mp-972373) 0.0090 0.021 1
Rb (mp-604321) 0.0098 0.006 1
Ho (mp-973986) 0.0067 0.004 1
Tm (mp-971769) 0.0102 0.014 1
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
Final Energy/Atom
-4.1057 eV
Corrected Energy
-16.4228 eV
-16.4228 eV = -16.4228 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)