material

Ba2GeO4

ID:

mp-752730

DOI:

10.17188/1288795


Material Details

Final Magnetic Moment
-0.002 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
-2.866 eV

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

Energy Above Hull / Atom
0.005 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
5.53 g/cm3

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

Decomposes To
Ba2GeO4
Band Gap
3.968 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.009 158.4
MgO (mp-1265) <1 1 0> <0 1 0> 0.014 128.1
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.020 192.1
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.021 316.8
CdS (mp-672) <1 0 1> <1 0 -1> 0.033 163.3
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.035 282.0
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.037 163.3
ZnO (mp-2133) <1 0 1> <0 1 0> 0.042 256.1
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.043 103.8
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.044 163.3
Mg (mp-153) <1 1 0> <0 1 1> 0.050 316.8
Al (mp-134) <1 1 0> <1 1 -1> 0.068 207.5
KTaO3 (mp-3614) <1 1 0> <1 1 -1> 0.069 207.5
Ni (mp-23) <1 1 0> <1 1 -1> 0.090 103.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.101 233.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.103 93.2
C (mp-48) <0 0 1> <0 0 1> 0.106 233.1
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.113 128.1
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.114 237.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.119 113.7
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.125 192.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.126 256.1
SiC (mp-11714) <1 1 0> <0 1 0> 0.127 320.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.136 320.2
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.138 316.8
TiO2 (mp-390) <1 1 0> <1 1 -1> 0.138 103.8
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.142 244.9
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.142 79.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.145 233.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.147 139.8
GaN (mp-804) <1 1 0> <0 1 1> 0.153 316.8
SiC (mp-7631) <1 1 0> <1 0 1> 0.160 247.8
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.166 320.2
InP (mp-20351) <1 1 0> <0 1 0> 0.176 256.1
MgO (mp-1265) <1 1 1> <0 1 0> 0.179 64.0
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.183 93.2
C (mp-66) <1 1 0> <1 0 -1> 0.191 163.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.193 139.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.199 326.3
GaP (mp-2490) <1 0 0> <1 0 -1> 0.201 244.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.202 247.8
C (mp-48) <1 1 0> <1 0 -1> 0.203 163.3
GaSe (mp-1943) <1 1 0> <0 1 1> 0.204 237.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.209 192.1
GaSe (mp-1943) <1 0 1> <1 0 0> 0.210 282.0
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.215 192.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.218 186.5
NdGaO3 (mp-3196) <1 1 1> <1 1 -1> 0.218 207.5
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.223 316.8
DyScO3 (mp-31120) <1 1 1> <1 1 -1> 0.225 207.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 41 44 0 -1 0
41 131 40 0 1 0
44 40 98 0 7 0
0 0 0 35 0 3
-1 1 7 0 20 0
0 0 0 3 0 29
Compliance Tensor Sij (10-12Pa-1)
12.6 -2.5 -4.8 0 2.4 0
-2.5 9.2 -2.6 0 0.3 0
-4.8 -2.6 13.8 0 -5 0
0 0 0 29.1 0 -3.2
2.4 0.3 -5 0 51.6 0
0 0 0 -3.2 0 34.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2RuO4 (mp-542697) 0.3613 0.000 3
Rb2MgH4 (mp-643770) 0.3469 0.013 3
Ba2CrO4 (mp-566511) 0.3485 0.000 3
Ba2CoO4 (mp-19602) 0.3373 0.006 3
Ba2CrO4 (mp-19703) 0.3663 0.000 3
KSrPO4 (mp-17975) 0.4835 0.000 4
BaTlVO4 (mp-561195) 0.3426 0.000 4
KSrVO4 (mp-19638) 0.4563 0.003 4
KBaVO4 (mp-18892) 0.3854 0.000 4
RbBaMnO4 (mp-19681) 0.4513 0.000 4
Ga2I3 (mp-636675) 0.7310 0.000 2
GaBr2 (mp-650841) 0.7398 0.010 2
NdH4S2NO8 (mp-774927) 0.7038 0.000 5
Na7Bi3P12(Pb5O24)2 (mp-686311) 0.7018 0.010 5
CaGdTh(PO4)3 (mp-695308) 0.6094 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: Ba_sv Ge_d O
Final Energy/Atom
-6.4950 eV
Corrected Energy
-193.0960 eV
-193.0960 eV = -181.8593 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)