material

Ba2SnO4
ID:

mp-3359
DOI:

10.17188/1206612

Tags: Dibarium catena-tetraoxostannate Dibarium stannate

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
-2.734 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
6.33 g/cm3

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

Decomposes To
Stable
Band Gap
2.491 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 27115 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.003 238.0
Ni (mp-23) <1 0 0> <0 0 1> 0.008 160.6
CdS (mp-672) <1 0 1> <0 0 1> 0.014 196.3
InP (mp-20351) <1 0 0> <0 0 1> 0.018 35.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.021 71.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.029 214.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.040 374.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.042 178.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.042 119.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.043 214.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.044 160.6
InP (mp-20351) <1 1 0> <0 0 1> 0.045 249.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.057 142.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.058 35.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.074 227.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.084 89.2
BN (mp-984) <0 0 1> <0 0 1> 0.087 303.3
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.092 297.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.101 339.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.107 89.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.123 196.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.124 231.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.127 89.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.130 71.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.139 17.8
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.145 124.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.147 178.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.152 82.2
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.155 160.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.160 160.6
Au (mp-81) <1 1 0> <0 0 1> 0.161 124.9
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.163 267.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.163 321.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.180 160.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.185 214.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.186 240.9
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.189 246.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.193 303.3
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.201 297.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.206 356.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.207 160.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.208 164.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.210 285.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.219 231.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.221 283.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.221 297.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.223 231.9
CdS (mp-672) <0 0 1> <0 0 1> 0.230 124.9
GaN (mp-804) <1 0 1> <0 0 1> 0.230 214.1
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.239 246.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
171 47 63 0 0 0
47 171 63 0 0 0
63 63 178 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.1 -2 0 0 0
-1.1 6.9 -2 0 0 0
-2 -2 7 0 0 0
0 0 0 23.1 0 0
0 0 0 0 23.1 0
0 0 0 0 0 16.8
Shear Modulus GV
52 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.32 -0.00 0.00
-0.00 4.32 -0.00
0.00 -0.00 4.41
Dielectric Tensor εij (total)
22.91 -0.00 0.00
-0.00 22.91 -0.00
0.00 -0.00 13.54
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.35
Polycrystalline dielectric constant εpoly
(total)
19.79
Refractive Index n
2.09
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2ZnF4 (mp-9583) 0.0295 0.000 3
Ba2ZrO4 (mp-8335) 0.0379 0.000 3
Cs2CaCl4 (mp-1025185) 0.0401 0.000 3
K4Br2O (mp-28627) 0.0379 0.000 3
Cs2YbCl4 (mp-1078265) 0.0409 0.000 3
Pr2AlNO3 (mp-1025277) 0.5534 0.071 4
Ce2AlNO3 (mp-1025275) 0.4211 0.101 4
Eu2AlNO3 (mp-1025206) 0.3444 0.117 4
Rb2Cr(BrCl)2 (mp-1025321) 0.2901 0.010 4
Nd2AlNO3 (mp-546679) 0.5799 0.077 4
SrLiLa3MnO8 (mp-767057) 0.6144 0.019 5
SrLiLa3MnO8 (mp-779988) 0.4862 0.025 5
SrLiLa3FeO8 (mp-767455) 0.7139 0.010 5
SrLi4La15(CoO8)4 (mp-767969) 0.7228 0.024 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.4101 0.012 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: Ba_sv Sn_d O
Final Energy/Atom
-6.2812 eV
Corrected Energy
-46.7772 eV
-46.7772 eV = -43.9681 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 27115
  • 81850
  • 84246
  • 81849
Submitted by
User remarks:
  • Dibarium catena-tetraoxostannate

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)