material

SrMgSi

ID:

mp-15642

DOI:

10.17188/1191289


Tags: Strontium magnesium silicide (1/1/1)

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
-0.395 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
3.03 g/cm3

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

Decomposes To
Stable
Band Gap
0.071 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 42457 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]
C (mp-48) <1 1 0> <1 0 0> 0.005 66.7
C (mp-48) <0 0 1> <1 1 0> 0.006 232.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.008 232.2
Ge (mp-32) <1 0 0> <0 1 1> 0.013 266.0
AlN (mp-661) <1 1 1> <0 1 0> 0.015 313.7
LiF (mp-1138) <1 0 0> <0 1 1> 0.018 266.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.022 266.0
GaN (mp-804) <1 0 0> <1 0 1> 0.023 151.6
GaAs (mp-2534) <1 0 0> <0 1 1> 0.023 266.0
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.039 266.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.051 323.6
Ni (mp-23) <1 1 0> <1 1 0> 0.053 154.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.067 154.8
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.074 159.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.087 266.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.088 133.5
GaN (mp-804) <1 1 0> <0 1 1> 0.090 266.0
CdS (mp-672) <1 0 1> <0 1 0> 0.092 196.0
TePb (mp-19717) <1 0 0> <0 1 1> 0.098 212.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.100 287.6
Mg (mp-153) <1 0 0> <1 0 1> 0.137 151.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.138 235.3
ZnO (mp-2133) <0 0 1> <0 1 1> 0.139 266.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.140 303.2
Si (mp-149) <1 0 0> <0 0 1> 0.140 179.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.141 179.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.142 251.7
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.143 227.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.145 266.9
Cu (mp-30) <1 0 0> <1 1 1> 0.150 170.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.152 106.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.152 359.6
Al (mp-134) <1 0 0> <0 1 1> 0.161 266.0
Au (mp-81) <1 0 0> <0 1 0> 0.172 352.9
GaTe (mp-542812) <1 0 0> <0 1 1> 0.172 266.0
CdS (mp-672) <1 0 0> <0 1 0> 0.184 117.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.198 143.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.199 215.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.201 251.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.203 359.6
InP (mp-20351) <1 0 0> <0 1 0> 0.206 352.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.208 179.8
BN (mp-984) <0 0 1> <0 1 0> 0.210 196.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.215 133.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.215 266.9
Ag (mp-124) <1 0 0> <0 1 0> 0.219 352.9
C (mp-48) <1 0 0> <1 0 1> 0.219 75.8
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.228 352.9
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.233 266.0
AlN (mp-661) <0 0 1> <0 0 1> 0.233 215.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 21 17 0 0 0
21 57 34 0 0 0
17 34 96 0 0 0
0 0 0 45 0 0
0 0 0 0 39 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
11.2 -3.6 -0.7 0 0 0
-3.6 23.2 -7.6 0 0 0
-0.7 -7.6 13.2 0 0 0
0 0 0 22.3 0 0
0 0 0 0 26 0
0 0 0 0 0 32.8
Shear Modulus GV
35 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaLiTe (mp-8754) 0.1617 0.000 3
KNaTe (mp-8755) 0.1688 0.000 3
NaLiSe (mp-28603) 0.1627 0.000 3
SrMgSn (mp-30780) 0.1713 0.000 3
SrMgGe (mp-15643) 0.0557 0.000 3
Na2LiGaAs2 (mp-9722) 0.4423 0.000 4
Na2LiAlP2 (mp-9719) 0.5062 0.000 4
K2LiInAs2 (mp-505431) 0.4784 0.000 4
K3Na2SnBi3 (mp-568329) 0.4891 0.000 4
K2NaInSb2 (mp-505767) 0.5051 0.000 4
YbH2 (mp-864603) 0.3812 0.000 2
CaH2 (mp-23713) 0.3661 0.000 2
SrH2 (mp-23714) 0.3659 0.000 2
Cs2Se (mp-1011709) 0.4383 0.020 2
BaH2 (mp-23715) 0.3848 0.000 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 Mg_pv Si
Final Energy/Atom
-3.2983 eV
Corrected Energy
-39.5791 eV
-39.5791 eV = -39.5791 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 191038
  • 42457
Submitted by
User remarks:
  • Strontium magnesium silicide (1/1/1)

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)