material

SrMg

ID:

mp-2564

DOI:

10.17188/1200837

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: High pressure experimental phase Magnesium strontium (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
Non-magnetic
Formation Energy / Atom
-0.056 eV

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

Energy Above Hull / Atom
0.019 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
2.52 g/cm3

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

Decomposes To
SrMg2 + Sr
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
Pm3m [221]
Hall
-P 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 88.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 91.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 88.0
BN (mp-984) <0 0 1> <1 1 1> 0.000 213.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 88.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 122.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 158.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.003 224.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.004 273.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.004 158.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.005 149.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.005 264.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.005 228.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.006 213.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.007 316.9
Te2W (mp-22693) <1 1 0> <1 1 0> 0.008 224.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.008 316.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.010 228.9
CdS (mp-672) <0 0 1> <1 0 0> 0.012 123.2
InP (mp-20351) <1 0 0> <1 0 0> 0.014 35.2
InP (mp-20351) <1 1 0> <1 1 0> 0.017 49.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.021 224.1
Ni (mp-23) <1 0 0> <1 0 0> 0.022 158.4
Cu (mp-30) <1 1 0> <1 1 0> 0.025 74.7
Cu (mp-30) <1 1 1> <1 1 1> 0.026 91.5
CdS (mp-672) <1 0 1> <1 0 0> 0.027 193.7
AlN (mp-661) <1 1 1> <1 1 0> 0.031 199.2
Au (mp-81) <1 0 0> <1 0 0> 0.032 17.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.035 224.1
Au (mp-81) <1 1 0> <1 1 0> 0.038 24.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.038 199.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.039 316.9
Au (mp-81) <1 1 1> <1 1 1> 0.040 30.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.040 224.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.041 123.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.042 88.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.043 99.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.045 213.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.051 99.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.055 281.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.057 124.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.059 213.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.063 224.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.064 281.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.066 88.0
Ag (mp-124) <1 0 0> <1 0 0> 0.066 17.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.067 70.4
Mg (mp-153) <0 0 1> <1 1 0> 0.070 174.3
C (mp-48) <1 0 1> <1 1 0> 0.070 323.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.074 213.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 16 16 0 0 0
16 25 16 0 0 0
16 16 25 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
81.9 -32.2 -32.2 0 0 0
-32.2 81.9 -32.2 0 0 0
-32.2 -32.2 81.9 0 0 0
0 0 0 51.5 0 0
0 0 0 0 51.5 0
0 0 0 0 0 51.5
Shear Modulus GV
13 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
3.19
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be2ReCl (mp-631496) 0.0000 1.869 3
GaAs2W (mp-631565) 0.0000 0.894 3
HfGeB2 (mp-631549) 0.0000 2.044 3
PrCdAu2 (mp-867176) 0.0000 0.000 3
LiLa2Ru (mp-867905) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ZrPt (mp-11554) 0.0000 0.173 2
NaH (mp-1009220) 0.0000 0.157 2
LiTl (mp-934) 0.0000 0.000 2
AlOs (mp-875) 0.0000 0.008 2
TlI (mp-23197) 0.0000 0.052 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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: Mg_pv Sr_sv
Final Energy/Atom
-1.7008 eV
Corrected Energy
-3.4016 eV
-3.4016 eV = -3.4016 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104873
  • 642865
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium strontium (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)