material

Sr(ZnSb)2

ID:

mp-7431

DOI:

10.17188/1287971


Tags: Antimony strontium zinc (2:1:2)

Material Details

Final Magnetic Moment
0.001 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
-0.482 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
5.47 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 12152 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.001 126.3
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.010 255.9
C (mp-48) <0 0 1> <0 0 1> 0.018 162.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.020 126.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.027 306.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.029 342.9
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.032 358.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.035 212.7
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.049 61.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.049 162.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.049 126.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.052 234.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.057 354.4
Al (mp-134) <1 1 1> <0 0 1> 0.061 342.9
GaN (mp-804) <1 0 0> <1 1 1> 0.064 255.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.072 245.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.074 192.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.074 319.9
Ni (mp-23) <1 0 0> <1 1 0> 0.075 61.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.075 319.9
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.076 245.6
MgO (mp-1265) <1 0 0> <1 1 0> 0.077 306.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.082 306.9
CdSe (mp-2691) <1 0 0> <1 1 0> 0.085 306.9
CsI (mp-614603) <1 0 0> <1 1 0> 0.085 61.4
InAs (mp-20305) <1 0 0> <1 1 0> 0.087 306.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.088 248.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.089 126.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.090 126.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.090 248.1
GaSb (mp-1156) <1 0 0> <1 1 0> 0.095 306.9
LaF3 (mp-905) <1 1 0> <1 0 1> 0.099 278.4
WS2 (mp-224) <1 0 0> <1 0 1> 0.104 318.2
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.108 61.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.111 342.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.111 184.2
PbSe (mp-2201) <1 0 0> <1 1 0> 0.113 306.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.114 319.9
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.117 61.4
BN (mp-984) <0 0 1> <0 0 1> 0.117 72.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.120 61.4
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.120 64.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.125 141.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.134 162.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.135 283.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.141 319.0
WS2 (mp-224) <1 0 1> <1 0 1> 0.143 318.2
GaN (mp-804) <0 0 1> <1 0 1> 0.148 198.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.149 288.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.151 184.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 26 24 -3 0 0
26 83 24 3 0 0
24 24 67 0 0 0
-3 3 0 10 0 0
0 0 0 0 10 -3
0 0 0 0 -3 29
Compliance Tensor Sij (10-12Pa-1)
14.4 -3.6 -3.8 5.1 0 0
-3.6 14.4 -3.8 -5.1 0 0
-3.8 -3.8 17.7 0 0 0
5.1 -5.1 0 101.4 0 0
0 0 0 0 101.4 10.2
0 0 0 0 10.2 35.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
1.47
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu(AlSi)2 (mp-990880) 0.1103 0.000 3
Eu(ZnP)2 (mp-1069383) 0.0875 0.000 3
Eu(AlSi)2 (mp-20595) 0.0968 0.000 3
Nd2TeS2 (mp-10933) 0.0830 0.000 3
Pu2SO2 (mp-21421) 0.1187 0.000 3
Li8Mn(O2F)2 (mp-780086) 0.7394 0.071 4
Li6Mn(FeO3)2 (mp-764386) 0.4462 0.040 4
Na2Li3CoO4 (mp-540990) 0.7250 0.075 4
LiCaGaN2 (mp-570948) 0.6665 0.000 4
LiFeCuS2 (mp-755288) 0.4280 0.262 4
Sm2O3 (mp-10733) 0.2823 0.062 2
Tb2O3 (mp-13063) 0.2800 0.056 2
Dy2O3 (mp-13064) 0.2820 0.062 2
Ho2O3 (mp-13065) 0.2818 0.068 2
Th2N3 (mp-1940) 0.2739 0.118 2
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 Sb
Final Energy/Atom
-2.9751 eV
Corrected Energy
-15.2594 eV
Uncorrected energy = -14.8754 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -15.2594 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12152
Submitted by
User remarks:
  • Antimony strontium zinc (2:1:2)

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)