material

SrCaHg2

ID:

mp-980947

DOI:

10.17188/1282245


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
-0.527 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.018 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
7.28 g/cm3

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

Decomposes To
CaHg + SrHg
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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) <1 0 1> <1 0 0> 307.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 261.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 61.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 87.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 307.7
KCl (mp-23193) <1 1 0> <1 1 0> 174.1
DyScO3 (mp-31120) <0 1 0> <1 1 0> 87.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 61.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 307.7
CdS (mp-672) <1 1 1> <1 1 0> 261.1
TePb (mp-19717) <1 1 0> <1 1 0> 174.1
Ag (mp-124) <1 0 0> <1 0 0> 307.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 307.7
AlN (mp-661) <0 0 1> <1 0 0> 307.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 307.7
GaAs (mp-2534) <1 0 0> <1 0 0> 307.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 174.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 184.6
InAs (mp-20305) <1 0 0> <1 0 0> 307.7
CdS (mp-672) <0 0 1> <1 1 1> 106.6
CdS (mp-672) <1 0 0> <1 0 0> 307.7
LiF (mp-1138) <1 1 0> <1 1 0> 261.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 307.7
GaSe (mp-1943) <0 0 1> <1 0 0> 307.7
BN (mp-984) <0 0 1> <1 0 0> 307.7
BN (mp-984) <1 0 0> <1 1 0> 174.1
BN (mp-984) <1 1 0> <1 0 0> 246.2
BN (mp-984) <1 1 1> <1 0 0> 246.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 106.6
Al (mp-134) <1 0 0> <1 1 0> 261.1
Al (mp-134) <1 1 0> <1 0 0> 184.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 184.6
CdTe (mp-406) <1 1 0> <1 1 0> 261.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 261.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 307.7
SiC (mp-7631) <1 0 1> <1 0 0> 246.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 307.7
MgO (mp-1265) <1 0 0> <1 0 0> 307.7
MgO (mp-1265) <1 1 0> <1 0 0> 307.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 261.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 261.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 87.0
GdScO3 (mp-5690) <1 0 0> <1 0 0> 184.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 61.5
Mg (mp-153) <1 0 0> <1 0 0> 246.2
GaP (mp-2490) <1 0 0> <1 0 0> 61.5
GaP (mp-2490) <1 1 0> <1 1 0> 87.0
InP (mp-20351) <1 0 0> <1 0 0> 307.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 87.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 184.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 26 26 0 0 0
26 39 26 0 0 0
26 26 39 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
57.9 -23.5 -23.5 0 0 0
-23.5 57.9 -23.5 0 0 0
-23.5 -23.5 57.9 0 0 0
0 0 0 81.5 0 0
0 0 0 0 81.5 0
0 0 0 0 0 81.5
Shear Modulus GV
10 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
RbBa3 (mp-975397) 0.0000 0.139 2
Yb3Os (mp-980006) 0.0000 0.230 2
Rb3Sm (mp-974816) 0.0000 0.620 2
Li3Sm (mp-977286) 0.0000 0.208 2
V3Mo (mp-972071) 0.0000 0.000 2
LiZn2Rh (mp-865912) 0.0000 0.000 3
Sc2GaIr (mp-972899) 0.0000 0.030 3
Li2TlAu (mp-865711) 0.0000 0.000 3
Pm2CdSi (mp-863654) 0.0000 0.000 3
NaAcHg2 (mp-864806) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: Sr_sv Ca_sv Hg
Final Energy/Atom
-1.6063 eV
Corrected Energy
-6.4251 eV
-6.4251 eV = -6.4251 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)