material

Ca3Hg2

ID:

mp-11288

DOI:

10.17188/1187712


Tags: Calcium mercury (3/2)

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
-0.473 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
5.58 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.005 214.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.006 143.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.007 286.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.011 178.8
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.012 151.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.015 150.6
Si (mp-149) <1 0 0> <0 0 1> 0.015 150.6
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.016 250.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.017 143.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.017 150.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.017 143.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.018 286.1
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.020 166.7
GaTe (mp-542812) <0 0 1> <1 1 0> 0.021 151.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.022 150.6
C (mp-66) <1 1 0> <1 1 0> 0.023 252.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.023 107.3
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.027 250.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.027 252.9
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.028 272.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.029 107.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.030 166.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.032 214.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.032 286.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.032 202.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.034 150.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.038 71.5
LiF (mp-1138) <1 0 0> <1 1 0> 0.038 50.6
Mg (mp-153) <1 0 1> <1 0 0> 0.042 286.1
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.045 151.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.046 286.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.048 107.3
GaAs (mp-2534) <1 1 1> <1 0 0> 0.048 286.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.049 286.1
AlN (mp-661) <1 1 0> <1 0 0> 0.053 357.6
C (mp-48) <1 0 0> <1 0 0> 0.053 214.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.055 252.9
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.059 250.3
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.059 250.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.059 151.7
Mg (mp-153) <1 0 0> <1 0 0> 0.059 286.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.061 286.1
Fe3O4 (mp-19306) <1 1 1> <1 1 0> 0.062 252.9
Ge (mp-32) <1 1 1> <1 0 0> 0.063 286.1
C (mp-66) <1 1 1> <1 0 0> 0.066 178.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.066 357.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.070 357.6
Ni (mp-23) <1 0 0> <1 1 0> 0.071 303.4
Ge (mp-32) <1 1 0> <1 0 0> 0.071 143.0
Ge (mp-32) <1 0 0> <1 1 0> 0.071 101.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 27 27 0 0 0
27 43 22 0 0 0
27 22 43 0 0 0
0 0 0 11 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
73.7 -30.6 -30.6 0 0 0
-30.6 45.3 -4.5 0 0 0
-30.6 -4.5 45.3 0 0 0
0 0 0 89.9 0 0
0 0 0 0 52.6 0
0 0 0 0 0 52.6
Shear Modulus GV
13 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Hg
Final Energy/Atom
-1.7941 eV
Corrected Energy
-17.9409 eV
-17.9409 eV = -17.9409 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58904

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)