material

Ba2ZrO4

ID:

mp-8335

DOI:

10.17188/1308042


Tags: High pressure experimental phase Dibarium zirconium oxide

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
-3.445 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
5.80 g/cm3

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

Decomposes To
Stable
Band Gap
2.979 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%)

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 0 0> <0 0 1> 0.003 36.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.003 144.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.006 72.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.007 162.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.009 18.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.013 303.2
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.018 270.8
WS2 (mp-224) <1 0 0> <1 0 1> 0.020 181.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.024 216.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.026 216.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.033 162.5
C (mp-48) <0 0 1> <0 0 1> 0.047 126.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.049 72.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.052 231.5
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.058 251.5
InP (mp-20351) <1 1 0> <0 0 1> 0.070 252.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.071 289.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.077 72.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.081 252.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.085 379.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.102 343.0
CdS (mp-672) <1 0 0> <1 0 0> 0.103 57.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.104 216.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.110 144.4
AlN (mp-661) <1 1 0> <1 0 1> 0.110 242.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.120 234.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.125 303.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.127 216.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.133 289.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.153 306.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.153 162.5
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.161 181.9
CdS (mp-672) <1 0 1> <0 0 1> 0.168 198.6
Ni (mp-23) <1 0 0> <0 0 1> 0.170 162.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.176 303.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.180 126.4
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.181 162.5
Al (mp-134) <1 1 0> <1 0 1> 0.187 303.2
Al (mp-134) <1 0 0> <0 0 1> 0.194 144.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.198 270.8
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.206 126.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.210 231.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.211 234.7
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.211 251.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.212 234.7
InP (mp-20351) <1 0 0> <0 0 1> 0.215 36.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.217 162.5
BN (mp-984) <1 0 0> <0 0 1> 0.229 234.7
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.230 303.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.235 231.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 51 63 0 0 0
51 209 63 0 0 0
63 63 182 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.9 -1.6 0 0 0
-0.9 5.5 -1.6 0 0 0
-1.6 -1.6 6.6 0 0 0
0 0 0 22.3 0 0
0 0 0 0 22.3 0
0 0 0 0 0 17.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2AlNO3 (mp-546679) 0.6249 0.076 4
Eu2AlNO3 (mp-1025206) 0.4739 0.119 4
Rb2Cr(BrCl)2 (mp-1025321) 0.1637 0.000 4
Ce2AlNO3 (mp-1025275) 0.5184 0.099 4
Pr2AlNO3 (mp-1025277) 0.6167 0.071 4
PbF4 (mp-341) 0.6829 0.000 2
SnF4 (mp-2706) 0.7473 0.000 2
K4Br2O (mp-28627) 0.0492 0.000 3
K2CoF4 (mp-557427) 0.0573 0.079 3
Cs2CaCl4 (mp-1025185) 0.0487 0.000 3
Rb2MgCl4 (mp-1025227) 0.0587 0.000 3
K2ZnF4 (mp-9583) 0.0564 0.000 3
SrLiLa3MnO8 (mp-779988) 0.5856 0.015 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.4800 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: O Zr_sv Ba_sv
Final Energy/Atom
-7.6349 eV
Corrected Energy
-56.2537 eV
-56.2537 eV = -53.4445 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39707
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibarium zirconium oxide

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)