material

CaMgSn

ID:

mp-4864

DOI:

10.17188/1208451


Tags: Calcium magnesium tin (1/1/1) Calcium magnesium stannide (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
-0.562 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
3.71 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

Electronic Structure

Topological data for ICSD ID 42757 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 186.0
CdS (mp-672) <1 1 0> <0 1 0> 0.003 249.7
Au (mp-81) <1 0 0> <0 1 1> 0.004 279.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.007 186.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.015 178.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.018 186.0
Cu (mp-30) <1 1 0> <0 1 0> 0.018 166.5
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.019 291.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.025 186.0
Ag (mp-124) <1 0 0> <0 1 1> 0.027 279.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.030 162.0
AlN (mp-661) <0 0 1> <0 0 1> 0.040 297.6
C (mp-48) <1 0 1> <0 0 1> 0.043 297.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.057 260.4
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.058 291.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.060 334.8
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.061 260.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.062 278.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.070 111.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.076 162.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.077 162.0
C (mp-48) <1 1 0> <1 0 1> 0.079 236.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.083 243.0
C (mp-66) <1 1 0> <1 1 0> 0.083 162.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.085 186.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.087 223.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.087 243.0
Mg (mp-153) <1 0 0> <0 0 1> 0.096 148.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.103 223.2
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.106 291.4
CdS (mp-672) <0 0 1> <0 1 1> 0.108 279.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.112 334.8
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.112 279.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.115 223.2
C (mp-66) <1 0 0> <0 1 0> 0.116 291.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.117 260.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.123 243.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.129 162.0
InP (mp-20351) <1 0 0> <0 1 1> 0.130 279.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.138 41.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.143 260.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.144 260.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.145 186.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.145 223.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.145 223.2
GaN (mp-804) <1 1 1> <0 0 1> 0.148 334.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.149 157.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.150 162.0
Ge (mp-32) <1 1 0> <0 0 1> 0.166 334.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.181 162.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 17 20 0 0 0
17 72 29 0 0 0
20 29 83 0 0 0
0 0 0 34 0 0
0 0 0 0 29 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
14.3 -2.4 -2.6 0 0 0
-2.4 16.5 -5.3 0 0 0
-2.6 -5.3 14.5 0 0 0
0 0 0 29.6 0 0
0 0 0 0 34.4 0
0 0 0 0 0 35.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaMgPb (mp-861738) 0.0498 0.000 3
YbMgGe (mp-542172) 0.1257 0.000 3
ScNiP (mp-10240) 0.1698 0.000 3
CaMgGe (mp-15641) 0.1635 0.000 3
YbMgSi (mp-864619) 0.1607 0.000 3
Yb3In3Ge2Au (mp-981207) 0.5157 0.000 4
Na2LiGaAs2 (mp-9722) 0.5622 0.000 4
LiYb2InGe2 (mp-977355) 0.5837 0.000 4
KNa4SnSb3 (mp-6758) 0.5759 0.005 4
LiCa2InGe2 (mp-570850) 0.5721 0.000 4
YbH2 (mp-864603) 0.2141 0.000 2
CaH2 (mp-23713) 0.2536 0.000 2
SrH2 (mp-23714) 0.2411 0.000 2
Co2P (mp-22204) 0.3235 0.000 2
BaH2 (mp-23715) 0.2473 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: Ca_sv Mg_pv Sn_d
Final Energy/Atom
-3.0914 eV
Corrected Energy
-37.0970 eV
-37.0970 eV = -37.0970 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42757
  • 659600
Submitted by
User remarks:
  • Calcium magnesium stannide (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)