material

CaSnO3

ID:

mp-4438

DOI:

10.17188/1208154


Tags: Calcium tin(IV) oxide Calcium stannate High pressure experimental phase

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
-2.680 eV

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

Energy Above Hull / Atom
0.014 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
5.34 g/cm3

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

Decomposes To
CaSnO3
Band Gap
2.351 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 59160 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]
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.001 64.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.001 46.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.007 32.1
C (mp-66) <1 0 0> <1 1 0> 0.014 64.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.019 257.1
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.024 56.2
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.025 71.8
GaN (mp-804) <0 0 1> <0 0 1> 0.029 160.7
NaCl (mp-22862) <1 1 1> <0 1 0> 0.032 223.4
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.036 56.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.039 96.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.039 96.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.045 134.0
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.048 46.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.054 353.5
C (mp-66) <1 1 1> <0 0 1> 0.056 353.5
BN (mp-984) <0 0 1> <0 0 1> 0.057 192.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.060 64.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.062 192.8
AlN (mp-661) <1 1 1> <1 1 1> 0.062 143.5
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.065 275.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.104 32.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.105 46.1
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.107 55.0
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.109 44.7
AlN (mp-661) <0 0 1> <0 1 1> 0.112 110.1
CdS (mp-672) <1 0 0> <0 1 0> 0.113 312.7
ZnO (mp-2133) <1 1 1> <0 1 1> 0.115 220.1
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.120 71.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.120 160.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.121 160.7
C (mp-48) <1 0 1> <1 1 0> 0.121 256.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.132 64.2
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.134 287.0
C (mp-48) <0 0 1> <0 1 1> 0.134 110.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.135 353.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.138 128.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.142 96.4
ZnO (mp-2133) <0 0 1> <1 0 1> 0.147 56.2
Te2W (mp-22693) <0 1 1> <0 0 1> 0.149 289.2
Cu (mp-30) <1 0 0> <1 0 0> 0.150 322.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.159 353.5
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.163 44.7
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.165 320.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.173 128.3
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.177 330.2
SiC (mp-8062) <1 0 0> <1 1 0> 0.181 320.8
Mg (mp-153) <1 0 1> <1 1 1> 0.185 287.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.192 192.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.202 160.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 87 102 0 0 0
87 242 86 0 0 0
102 86 236 0 0 0
0 0 0 69 0 0
0 0 0 0 77 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.1 -1.7 0 0 0.0
-1.1 5.0 -1.3 0 0 0.0
-1.7 -1.3 5.4 0 0 -0.0
0 0 0 14.5 0 0
0 0 0 0 12.9 0
0.0 0.0 -0.0 0 0 11.6
Shear Modulus GV
78 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaZnF3 (mp-3795) 0.0497 0.000 3
NaCoF3 (mp-555201) 0.0331 0.166 3
PrScO3 (mp-559756) 0.0490 0.000 3
CaZrO3 (mp-4571) 0.0506 0.000 3
NaCoF3 (mp-616681) 0.0490 0.166 3
Ca2SnIrO6 (mvc-5666) 0.1055 0.067 4
Ca2SnSbO6 (mvc-3972) 0.0995 0.076 4
Ca2TiSbO6 (mvc-3961) 0.1778 0.092 4
Ca4Zr3TaO12 (mp-756837) 0.1718 0.033 4
CaPr(SnO3)2 (mvc-9344) 0.1738 0.132 4
U2S3 (mp-672690) 0.6642 0.194 2
Al2O3 (mp-642363) 0.6021 0.280 2
Cr3C2 (mp-570112) 0.6518 0.030 2
Ga2O3 (mp-13134) 0.6916 0.284 2
Fe2O3 (mp-1078361) 0.6807 0.704 2
LiLaNdSbO6 (mp-776091) 0.2458 0.006 5
LaMgFeSnO6 (mvc-9082) 0.2724 0.290 5
LaMgCrSbO6 (mvc-9859) 0.2743 0.329 5
LaMgCrSnO6 (mvc-9925) 0.2553 0.148 5
CaLaMnRuO6 (mp-690556) 0.2676 0.080 5
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 O
Final Energy/Atom
-6.4253 eV
Corrected Energy
-136.9326 eV
-136.9326 eV = -128.5051 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193658
  • 151592
  • 151597
  • 151595
  • 151598
  • 151596
  • 190603
  • 59160
  • 151591
  • 151593
  • 151594
Submitted by
User remarks:
  • Calcium stannate

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)