material

Ba2HfS4

ID:

mp-9321

DOI:

10.17188/1313132


Tags: Barium tetrathiohafnate 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
Non-magnetic
Formation Energy / Atom
-2.304 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
4.93 g/cm3

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

Decomposes To
Stable
Band Gap
0.865 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 197.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.002 123.3
Ni (mp-23) <1 0 0> <0 0 1> 0.003 24.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.011 222.0
InP (mp-20351) <1 0 0> <0 0 1> 0.011 320.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.015 197.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.018 123.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.025 345.4
Al (mp-134) <1 1 0> <0 0 1> 0.026 345.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 222.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.036 236.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.040 165.2
C (mp-48) <1 0 0> <0 0 1> 0.044 271.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.045 157.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.046 197.3
Al (mp-134) <1 1 1> <0 0 1> 0.048 197.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.050 197.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.050 123.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.052 222.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.056 236.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.061 222.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.064 123.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.067 222.0
C (mp-48) <0 0 1> <1 0 1> 0.075 247.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.082 157.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.082 320.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.109 197.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.111 123.3
Ag (mp-124) <1 0 0> <0 0 1> 0.117 222.0
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.120 82.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.123 172.7
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.126 247.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.126 222.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.129 271.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.129 222.0
GaN (mp-804) <1 1 1> <0 0 1> 0.134 123.3
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.135 222.9
Ni (mp-23) <1 1 0> <0 0 1> 0.136 123.3
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.140 247.7
Ni (mp-23) <1 1 1> <0 0 1> 0.141 172.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.150 315.2
BN (mp-984) <0 0 1> <0 0 1> 0.154 172.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.161 320.7
WS2 (mp-224) <1 0 0> <1 1 0> 0.165 222.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.176 123.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.192 172.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.196 197.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.205 123.3
AlN (mp-661) <1 0 0> <1 0 0> 0.217 78.8
Au (mp-81) <1 0 0> <0 0 1> 0.224 222.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 24 30 0 0 0
24 120 30 0 0 0
30 30 108 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
9.1 -1.3 -2.2 0 0 0
-1.3 9.1 -2.2 0 0 0
-2.2 -2.2 10.5 0 0 0
0 0 0 44.3 0 0
0 0 0 0 44.3 0
0 0 0 0 0 39.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2AlNO3 (mp-546679) 0.6158 0.076 4
Eu2AlNO3 (mp-1025206) 0.3888 0.119 4
Rb2Cr(BrCl)2 (mp-1025321) 0.1806 0.000 4
Ce2AlNO3 (mp-1025275) 0.5032 0.099 4
Pr2AlNO3 (mp-1025277) 0.6094 0.071 4
PbF4 (mp-341) 0.6453 0.000 2
Sr2HfO4 (mp-768305) 0.0827 0.019 3
Cs2CaBr4 (mp-1025267) 0.1199 0.000 3
Eu2TiO4 (mp-1025200) 0.0314 0.000 3
Ba2ZrS4 (mp-3813) 0.0668 0.001 3
Mg2SiO4 (mp-7983) 0.1122 0.380 3
SrLiLa3MnO8 (mp-779988) 0.4330 0.015 5
SrLiLa3MnO8 (mp-767057) 0.6501 0.009 5
SrLiLa7Fe3O16 (mp-779957) 0.7229 0.070 5
SrLiLa3FeO8 (mp-767455) 0.6454 0.011 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.3394 0.000 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: S Ba_sv Hf_pv
Final Energy/Atom
-6.2559 eV
Corrected Energy
-46.4453 eV
-46.4453 eV = -43.7914 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80652
Submitted by
User remarks:
  • Barium tetrathiohafnate
  • High pressure experimental phase

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)