material

SrZnCl4
ID:

mp-23034
DOI:

10.17188/1199182

Tags: Strontium tetrachlorozincate

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
NM
Formation Energy / Atom
-2.200 eV

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

Energy Above Hull / Atom
0.013 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
3.11 g/cm3

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

Decomposes To
ZnCl2 + SrCl2
Band Gap
4.399 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 410191 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 43.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 344.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.001 172.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 344.6
Ag (mp-124) <1 0 0> <0 0 1> 0.007 86.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.007 43.1
SiC (mp-7631) <1 0 1> <1 1 1> 0.008 142.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.013 344.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.013 105.2
C (mp-48) <1 0 0> <1 1 0> 0.018 135.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.019 301.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.021 344.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.022 301.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.023 215.4
C (mp-66) <1 0 0> <0 0 1> 0.024 215.4
Au (mp-81) <1 0 0> <0 0 1> 0.031 86.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.033 344.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.044 288.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.047 215.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.052 344.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.052 301.5
Cu (mp-30) <1 0 0> <0 0 1> 0.057 172.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.075 215.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.075 192.0
Al (mp-134) <1 0 0> <0 0 1> 0.076 215.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.083 215.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.087 210.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.094 96.0
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.102 301.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.110 301.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.110 301.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.121 215.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.132 43.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.146 96.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.149 43.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.153 344.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.161 105.2
GaN (mp-804) <0 0 1> <0 0 1> 0.167 215.4
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.167 135.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.169 258.5
Si (mp-149) <1 1 1> <0 0 1> 0.170 258.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.171 43.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.172 288.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.173 301.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.177 288.0
Cu (mp-30) <1 1 0> <0 0 1> 0.179 344.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.184 344.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.190 344.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.191 301.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.196 215.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
53 26 22 0 0 3
26 53 22 0 0 -3
22 22 41 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
3 -3 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
27.8 -9.7 -9.7 0 0 -6.4
-9.7 27.8 -9.7 0 0 6.4
-9.7 -9.7 34.8 0 0 0
0 0 0 87.3 0 0
0 0 0 0 87.3 0
-6.4 6.4 0 0 0 68.8
Shear Modulus GV
13 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ThGeO4 (mp-9756) 0.1165 0.024 3
UGeO4 (mp-7567) 0.1007 0.168 3
ErVO4 (mp-18880) 0.1302 0.036 3
LuVO4 (mp-19295) 0.0970 0.035 3
ZrSiO4 (mp-11736) 0.1495 0.080 3
KEu(MoO4)2 (mp-647282) 0.5384 0.316 4
CsPr(MoO4)2 (mp-649915) 0.5418 0.000 4
Cr2AgBiO8 (mp-565669) 0.4737 0.011 4
Li2CaHfF8 (mp-16577) 0.5833 0.000 4
KEu(MoO4)2 (mp-566325) 0.5080 0.000 4
TlCl2 (mp-27205) 0.2306 0.000 2
TlBr2 (mp-27398) 0.3528 0.000 2
InI2 (mp-29312) 0.3621 0.000 2
InBr2 (mp-568108) 0.3587 0.000 2
GaCl2 (mp-568848) 0.4075 0.000 2
DyZr9Si9PO40 (mp-686636) 0.6348 0.011 5
YZr5Si5PO24 (mp-532768) 0.6305 0.014 5
KCaNd(PO4)2 (mp-676934) 0.6254 0.000 5
Ca2YAs(WO6)2 (mp-562728) 0.6193 0.000 5
ErZr11Si11PO48 (mp-690951) 0.6220 0.008 5
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 Zn Cl
Final Energy/Atom
-3.5277 eV
Corrected Energy
-47.2439 eV
Uncorrected energy = -42.3319 eV Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV Corrected energy = -47.2439 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 410192
  • 410191
Submitted by
User remarks:
  • Strontium tetrachlorozincate

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)