material

SrMg

ID:

mp-2564

DOI:

10.17188/1200837

Warnings: [?]
  1. Volume change > 20.0%

Tags: Magnesium strontium (1/1)

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.063 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sr_sv
Final Energy/Atom
-1.7013 eV
Corrected Energy
-3.4026 eV
-3.4026 eV = -3.4026 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104873
  • 642865

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)