material

SrMg2

ID:

mp-2572

DOI:

10.17188/1200935


Tags: Strontium magnesium (1/2)

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
Non-magnetic
Formation Energy / Atom
-0.108 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
2.40 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 326.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 326.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.004 326.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.005 145.3
C (mp-48) <0 0 1> <0 0 1> 0.007 254.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 254.3
Mg (mp-153) <0 0 1> <0 0 1> 0.013 326.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.022 326.9
GaN (mp-804) <1 0 1> <1 0 1> 0.033 76.3
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.034 121.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.034 109.0
BN (mp-984) <1 1 1> <1 0 1> 0.035 305.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.036 254.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 109.0
AlN (mp-661) <0 0 1> <0 0 1> 0.040 109.0
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.043 305.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.045 109.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.049 363.2
C (mp-48) <1 1 1> <1 0 1> 0.049 305.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.050 201.4
GaN (mp-804) <1 1 1> <1 1 1> 0.052 121.8
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.054 229.0
GaN (mp-804) <0 0 1> <0 0 1> 0.057 36.3
AlN (mp-661) <1 0 1> <1 0 1> 0.065 305.3
GaN (mp-804) <1 0 0> <1 0 0> 0.069 67.1
GaN (mp-804) <1 1 0> <1 1 0> 0.070 116.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.070 290.6
CdS (mp-672) <0 0 1> <0 0 1> 0.076 109.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.079 326.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.087 201.4
C (mp-48) <1 1 0> <1 0 1> 0.088 305.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.089 254.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.091 232.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.091 181.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.102 254.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.104 109.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.109 145.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.113 181.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.117 181.6
Mg (mp-153) <1 0 1> <1 0 1> 0.122 76.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.134 134.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.134 254.3
TePb (mp-19717) <1 1 0> <1 0 1> 0.146 305.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.149 326.9
Al (mp-134) <1 1 0> <0 0 1> 0.150 181.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.159 181.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.161 109.0
BN (mp-984) <1 1 0> <1 0 1> 0.163 305.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.168 67.1
Mg (mp-153) <1 0 0> <1 0 0> 0.168 67.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 16 12 0 0 0
16 48 12 0 0 0
12 12 54 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
24.7 -7.5 -3.9 0 0 0
-7.5 24.7 -3.9 0 0 0
-3.9 -3.9 20.2 0 0 0
0 0 0 68.7 0 0
0 0 0 0 68.7 0
0 0 0 0 0 64.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Mg_pv
Final Energy/Atom
-1.7318 eV
Corrected Energy
-20.7811 eV
-20.7811 eV = -20.7811 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412684
  • 170245

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)