material

CaSn2Ir

ID:

mp-11957

DOI:

10.17188/1188481


Tags: High pressure experimental phase Calcium iridium stannide (1/1/2)

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
-0.568 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
8.56 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
Cmcm [63]
Hall
-C 2c 2
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]
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.006 251.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.007 251.5
BN (mp-984) <0 0 1> <0 0 1> 0.014 142.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.017 167.6
GaSe (mp-1943) <1 0 0> <1 1 0> 0.022 270.6
BN (mp-984) <1 1 0> <0 1 0> 0.024 33.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.030 251.5
Cu (mp-30) <1 1 0> <1 0 0> 0.047 167.6
C (mp-66) <1 1 1> <0 1 0> 0.052 66.7
CdS (mp-672) <1 0 0> <1 0 1> 0.053 289.1
CdSe (mp-2691) <1 1 1> <0 1 0> 0.056 66.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.057 83.8
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.058 66.7
Si (mp-149) <1 1 0> <1 0 0> 0.061 83.8
Al (mp-134) <1 1 0> <1 0 0> 0.061 251.5
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.064 66.7
Cu (mp-30) <1 0 0> <0 0 1> 0.066 237.8
GaN (mp-804) <1 1 0> <1 1 1> 0.068 204.0
GaSb (mp-1156) <1 1 1> <0 1 0> 0.070 66.7
InAs (mp-20305) <1 1 1> <0 1 0> 0.073 66.7
AlN (mp-661) <0 0 1> <0 0 1> 0.075 237.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.075 332.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.079 251.5
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.083 266.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.085 66.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.086 66.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.094 251.5
PbSe (mp-2201) <1 1 1> <0 1 0> 0.095 66.7
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.097 233.5
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.103 289.1
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.105 142.7
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.107 232.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.124 237.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.127 100.1
TiO2 (mp-390) <1 0 0> <0 1 0> 0.129 300.2
TiO2 (mp-390) <0 0 1> <0 1 0> 0.132 233.5
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.132 142.7
Au (mp-81) <1 0 0> <0 1 1> 0.139 174.3
GaSb (mp-1156) <1 0 0> <0 1 1> 0.139 116.2
CdSe (mp-2691) <1 0 0> <0 1 1> 0.141 116.2
PbSe (mp-2201) <1 0 0> <0 1 1> 0.144 116.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.144 237.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.148 251.5
C (mp-48) <1 0 0> <0 1 0> 0.150 133.4
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.156 174.3
Ag (mp-124) <1 0 0> <0 1 1> 0.156 174.3
AlN (mp-661) <1 0 0> <0 1 0> 0.159 333.5
Ag (mp-124) <1 1 1> <0 1 0> 0.164 266.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.174 96.4
SiC (mp-8062) <1 0 0> <0 1 1> 0.179 58.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 48 78 0 0 0
48 119 42 0 0 0
78 42 137 0 0 0
0 0 0 34 0 0
0 0 0 0 67 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
17.8 -4.1 -9 0 0 0
-4.1 10.4 -0.8 0 0 0
-9 -0.8 12.7 0 0 0
0 0 0 29.5 0 0
0 0 0 0 14.8 0
0 0 0 0 0 26.2
Shear Modulus GV
41 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YIn2Ni (mp-22056) 0.1958 0.000 3
CaSn2Rh (mp-11959) 0.1010 0.000 3
EuSn2Ir (mp-22742) 0.2361 0.000 3
DyIn2Ni (mp-1079916) 0.2100 0.000 3
CaIn2Cu (mp-19968) 0.1829 0.012 3
LiYb2InGe2 (mp-977355) 0.6869 0.000 4
Sr2LiInGe2 (mp-571617) 0.6940 0.000 4
LiCa2InGe2 (mp-570850) 0.6785 0.000 4
KSi (mp-1217) 0.5968 0.000 2
MgH2 (mp-23712) 0.5942 0.082 2
YbF3 (mp-22072) 0.5707 0.000 2
KGe (mp-2146) 0.5673 0.000 2
CsSn (mp-571056) 0.5536 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 Sn_d Ir
Final Energy/Atom
-5.2945 eV
Corrected Energy
-42.3563 eV
-42.3563 eV = -42.3563 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 410773
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium iridium stannide (1/1/2)

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)