material

CaMgSi

ID:

mp-5473

DOI:

10.17188/1267273


Tags: Calcium magnesium silicide Calcium 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
-0.432 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
2.23 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.014 211.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.022 289.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.023 144.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.023 144.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.031 144.7
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.032 247.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.032 294.8
CsI (mp-614603) <1 0 0> <0 1 1> 0.032 247.7
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.036 198.2
AlN (mp-661) <1 0 0> <1 0 1> 0.036 141.0
Te2W (mp-22693) <0 1 1> <1 1 0> 0.038 289.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.042 248.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.052 248.9
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.053 247.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.059 159.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.062 217.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.064 217.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.068 165.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.071 159.1
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.072 159.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.073 289.3
CdS (mp-672) <1 0 1> <0 1 0> 0.080 258.0
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.084 147.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.086 217.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.087 165.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.088 231.8
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.094 211.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.097 231.8
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.101 141.0
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.102 247.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.102 217.0
LaF3 (mp-905) <1 1 0> <1 0 0> 0.102 186.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.108 217.0
ZnO (mp-2133) <1 1 0> <0 1 0> 0.115 184.3
Si (mp-149) <1 1 0> <0 1 1> 0.119 297.3
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.120 297.3
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.124 110.6
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.124 247.7
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.126 297.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.126 217.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.143 231.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.145 282.0
C (mp-66) <1 0 0> <0 0 1> 0.147 264.9
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.150 198.2
AlN (mp-661) <1 0 1> <0 0 1> 0.150 198.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.159 289.3
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.162 247.7
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.165 331.7
Ni (mp-23) <1 0 0> <1 1 1> 0.170 159.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.171 110.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 22 20 0 0 0
22 89 34 0 0 0
20 34 109 0 0 0
0 0 0 48 0 0
0 0 0 0 42 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
10.1 -2 -1.2 0 0 0
-2 13.1 -3.7 0 0 0
-1.2 -3.7 10.5 0 0 0
0 0 0 21 0 0
0 0 0 0 24.1 0
0 0 0 0 0 26.2
Shear Modulus GV
41 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbMgGe (mp-542172) 0.0648 0.000 3
EuMgGe (mp-867152) 0.1100 0.000 3
ZrFeP (mp-20892) 0.1514 0.000 3
CaMgGe (mp-15641) 0.0488 0.000 3
YbMgSi (mp-864619) 0.0581 0.000 3
Na2LiGaAs2 (mp-9722) 0.4563 0.000 4
KNa4SnSb3 (mp-6758) 0.5186 0.004 4
K2LiInAs2 (mp-505431) 0.4947 0.000 4
K3Na2SnBi3 (mp-568329) 0.4910 0.000 4
K2NaInSb2 (mp-505767) 0.5124 0.000 4
YbH2 (mp-864603) 0.2600 0.000 2
CaH2 (mp-23713) 0.2714 0.000 2
SrH2 (mp-23714) 0.2663 0.000 2
Co2P (mp-22204) 0.3785 0.000 2
BaH2 (mp-23715) 0.2776 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: Mg_pv Si Ca_sv
Final Energy/Atom
-3.4493 eV
Corrected Energy
-41.3917 eV
-41.3917 eV = -41.3917 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 239186
  • 239191
  • 239189
  • 239192
  • 239190
  • 239188
  • 239187
  • 158276
  • 191037
  • 42454
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User remarks:
  • Calcium 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)