material

SrMgF4

ID:

mp-15316

DOI:

10.17188/1191099


Tags: Strontium magnesium fluoride

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
-3.994 eV

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

Energy Above Hull / Atom
0.057 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
3.64 g/cm3

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

Decomposes To
SrF2 + MgF2
Band Gap
6.371 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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]
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.003 228.4
AlN (mp-661) <1 1 0> <0 0 1> 0.006 245.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.006 87.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.008 159.8
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.012 68.5
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.013 196.2
SiC (mp-11714) <1 1 1> <0 1 1> 0.022 326.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.029 306.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.030 306.3
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.030 159.8
GaN (mp-804) <1 1 0> <1 1 0> 0.033 87.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.036 252.5
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.039 91.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.042 183.8
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.046 114.2
TiO2 (mp-390) <0 0 1> <0 1 0> 0.047 274.0
ZnO (mp-2133) <1 0 0> <0 1 1> 0.048 261.5
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.053 261.5
C (mp-66) <1 0 0> <0 0 1> 0.054 306.3
Al (mp-134) <1 0 0> <0 1 1> 0.056 65.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.060 174.4
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.060 130.8
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.060 208.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.066 183.8
BN (mp-984) <0 0 1> <0 1 0> 0.067 365.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.072 159.8
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.073 326.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.073 159.8
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.076 65.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.077 87.2
WS2 (mp-224) <1 1 1> <0 1 0> 0.080 159.8
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.081 261.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.082 365.4
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.092 159.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.092 245.1
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.093 205.5
AlN (mp-661) <1 0 0> <0 1 0> 0.099 251.2
AlN (mp-661) <1 1 1> <0 1 1> 0.105 261.5
Ni (mp-23) <1 1 0> <1 0 1> 0.107 104.1
GaN (mp-804) <0 0 1> <0 1 0> 0.108 159.8
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.109 296.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.110 87.2
LiF (mp-1138) <1 0 0> <0 1 1> 0.115 65.4
NaCl (mp-22862) <1 0 0> <0 1 0> 0.118 159.8
Mg (mp-153) <1 1 0> <1 1 0> 0.123 87.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.123 168.3
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.128 159.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.129 245.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.131 84.2
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.133 365.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 23 57 0 0 0
23 72 22 0 0 0
57 22 144 0 0 0
0 0 0 23 0 0
0 0 0 0 53 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
11.2 -2.3 -4 0 0 0
-2.3 15 -1.4 0 0 0
-4 -1.4 8.8 0 0 0
0 0 0 43.1 0 0
0 0 0 0 18.9 0
0 0 0 0 0 70
Shear Modulus GV
33 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
1.45
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuMgF4 (mp-9539) 0.0605 0.059 3
ReBiO4 (mp-27360) 0.5449 0.000 3
PbWO4 (mp-565717) 0.5890 0.035 3
BaWO4 (mp-566504) 0.6081 0.057 3
SrMgF4 (mp-556290) 0.1394 0.056 3
MgSi(HO2)2 (mp-1078468) 0.6264 0.161 4
Cs2NaFe(CN)6 (mp-541977) 0.6807 0.087 5
Rb2LiCo(CN)6 (mp-15182) 0.6446 0.101 5
Cs2NaMn(CN)6 (mp-20915) 0.6536 0.138 5
Cs2NaCr(CN)6 (mp-17165) 0.6702 0.121 5
Rb2LiFe(CN)6 (mp-17241) 0.6682 0.154 5
AgSbH2C2(NF3)2 (mp-690698) 0.6915 0.160 6
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 F
Final Energy/Atom
-5.4890 eV
Corrected Energy
-69.5642 eV
Uncorrected energy = -65.8682 eV Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV Corrected energy = -69.5642 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86248
Submitted by
User remarks:
  • Strontium magnesium fluoride

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)