material

BaZrS3

ID:

mp-540771

DOI:

10.17188/1264764


Tags: Barium trithiozirconate

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
Unknown
Formation Energy / Atom
-2.208 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
4.22 g/cm3

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

Decomposes To
Stable
Band Gap
0.997 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 ↑ ↓

  • 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]
PbS (mp-21276) <1 1 1> <0 0 1> -0.686 304.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> -0.566 216.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.474 216.3
SiO2 (mp-6930) <1 0 0> <1 0 0> -0.431 216.3
WS2 (mp-224) <0 0 1> <0 0 1> -0.365 304.3
MoS2 (mp-1434) <0 0 1> <0 0 1> -0.363 304.3
Te2W (mp-22693) <0 0 1> <0 1 1> -0.236 87.6
Mg (mp-153) <0 0 1> <0 0 1> -0.226 304.3
LiAlO2 (mp-3427) <1 0 0> <0 1 1> -0.202 262.8
AlN (mp-661) <1 0 0> <1 0 0> -0.185 216.3
Cu (mp-30) <1 0 0> <0 1 1> -0.141 262.8
Au (mp-81) <1 1 0> <1 0 0> -0.131 72.1
MgF2 (mp-1249) <0 0 1> <0 0 1> -0.120 202.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.120 253.6
CsI (mp-614603) <1 0 0> <0 0 1> -0.117 253.6
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.114 202.9
SiC (mp-8062) <1 0 0> <0 0 1> -0.111 253.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> -0.107 253.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> -0.061 253.6
CaF2 (mp-2741) <1 0 0> <0 0 1> -0.036 253.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -0.031 152.1
LaF3 (mp-905) <1 0 0> <0 1 0> -0.025 214.3
Te2W (mp-22693) <0 1 0> <0 1 0> -0.014 214.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> -0.014 253.6
GaP (mp-2490) <1 0 0> <0 0 1> -0.001 253.6
SiC (mp-7631) <0 0 1> <0 1 1> 0.003 175.2
SiC (mp-11714) <0 0 1> <0 1 1> 0.007 175.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.008 253.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.009 202.9
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.010 87.6
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.015 214.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.021 152.1
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.029 214.3
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.029 226.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.036 253.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.039 202.9
GaTe (mp-542812) <0 0 1> <1 1 1> 0.040 226.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.050 253.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.061 285.7
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.063 262.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.064 202.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.081 285.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.085 253.6
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.088 285.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.090 253.6
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.100 264.5
LiF (mp-1138) <1 1 0> <0 1 0> 0.110 71.4
InAs (mp-20305) <1 1 0> <0 1 0> 0.119 214.3
C (mp-66) <1 0 0> <0 0 1> 0.122 50.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.126 202.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-109 -116 14 0 0 0
-116 132 175 0 0 0
14 175 208 0 0 0
0 0 0 32 0 0
0 0 0 0 40 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
1 -8.7 7.2 0 0 0
-8.7 7.5 -5.7 0 0 0
7.2 -5.7 9.1 0 0 0
0 0 0 31.6 0 0
0 0 0 0 25.1 0
0 0 0 0 0 29.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
310 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
176 GPa
Elastic Anisotropy
-2.09
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Zr_sv S
Final Energy/Atom
-6.3814 eV
Corrected Energy
-135.5894 eV
-135.5894 eV = -127.6279 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23288
  • 165977

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)