material

PmZn3

ID:

mp-862732

DOI:

10.17188/1309572


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
-0.312 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
7.09 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]
AlN (mp-661) <0 0 1> <1 0 1> 137.8
AlN (mp-661) <1 0 0> <1 0 0> 229.3
AlN (mp-661) <1 0 1> <1 0 0> 143.3
AlN (mp-661) <1 1 1> <1 0 1> 229.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 306.3
GaAs (mp-2534) <1 0 0> <1 1 1> 306.3
GaN (mp-804) <1 0 0> <1 0 1> 137.8
GaN (mp-804) <1 0 1> <1 0 1> 229.6
GaN (mp-804) <1 1 0> <0 0 1> 179.4
GaN (mp-804) <1 1 1> <1 1 0> 248.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 114.6
SiO2 (mp-6930) <1 0 0> <1 0 1> 321.5
SiO2 (mp-6930) <1 0 1> <1 0 1> 321.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 251.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 179.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 315.3
DyScO3 (mp-31120) <1 0 0> <1 1 1> 183.8
DyScO3 (mp-31120) <1 1 0> <1 1 1> 61.3
InAs (mp-20305) <1 0 0> <1 0 0> 114.6
InAs (mp-20305) <1 1 1> <1 1 0> 198.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 251.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 179.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 251.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 107.7
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 148.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 306.3
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 257.9
AlN (mp-661) <1 1 0> <1 1 0> 248.2
CeO2 (mp-20194) <1 0 0> <1 1 1> 61.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 251.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 198.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 57.3
GaN (mp-804) <0 0 1> <0 0 1> 35.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 343.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 315.3
KCl (mp-23193) <1 0 0> <1 1 0> 198.6
KCl (mp-23193) <1 1 0> <1 0 0> 57.3
InAs (mp-20305) <1 1 0> <1 0 1> 321.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 179.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 107.7
CdS (mp-672) <0 0 1> <0 0 1> 107.7
CdS (mp-672) <1 0 0> <1 1 1> 306.3
CdS (mp-672) <1 0 1> <1 0 0> 257.9
CdS (mp-672) <1 1 1> <1 0 0> 257.9
LiF (mp-1138) <1 0 0> <1 1 1> 306.3
LiF (mp-1138) <1 1 0> <1 0 0> 257.9
LiF (mp-1138) <1 1 1> <0 0 1> 251.2
Te2W (mp-22693) <0 0 1> <1 0 0> 114.6
Te2W (mp-22693) <0 1 0> <1 0 1> 275.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 143.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 70 44 0 0 0
70 74 44 0 0 0
44 44 117 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
122.4 -113.4 -3.4 0 0 0
-113.4 122.4 -3.4 0 0 0
-3.4 -3.4 11.2 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 471.5
Shear Modulus GV
21 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
16.56
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaMg6Al (mp-1023278) 0.5043 0.190 3
BaMg6Zn (mp-1022652) 0.4920 0.165 3
Mg6CoSi (mp-1022054) 0.4595 0.264 3
BaMg6Ga (mp-1016570) 0.4621 0.166 3
SrMg6Si (mp-1099336) 0.4863 0.200 3
BaTl3 (mp-984725) 0.1377 0.003 2
UZn3 (mp-972147) 0.1474 0.206 2
KTl3 (mp-862783) 0.1338 0.018 2
PaZn3 (mp-862865) 0.1892 0.000 2
AcAu3 (mp-867838) 0.0421 0.000 2
Mn (mp-542909) 0.7370 0.052 1
W (mp-1065340) 0.7439 0.500 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pm_3 Zn
Final Energy/Atom
-2.4536 eV
Corrected Energy
-19.6285 eV
-19.6285 eV = -19.6285 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)