material

ZnSeO4

ID:

mp-769365

DOI:

10.17188/1298729


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
-1.307 eV

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

Energy Above Hull / Atom
0.049 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
4.67 g/cm3

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

Decomposes To
ZnSeO4
Band Gap
2.112 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.004 300.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.007 215.8
Ag (mp-124) <1 1 0> <0 1 1> 0.009 269.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.011 245.1
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.012 342.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.016 215.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.016 95.9
Si (mp-149) <1 0 0> <0 0 1> 0.016 119.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.016 119.9
Au (mp-81) <1 1 0> <0 1 1> 0.017 269.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.028 215.8
Au (mp-81) <1 0 0> <0 1 1> 0.036 192.3
Mg (mp-153) <1 1 1> <0 0 1> 0.037 119.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.039 128.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.040 213.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.048 270.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.049 270.6
WS2 (mp-224) <1 0 1> <0 1 1> 0.049 230.7
Ag (mp-124) <1 0 0> <0 1 1> 0.056 192.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.059 119.9
GaN (mp-804) <1 0 0> <0 1 1> 0.063 153.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.065 215.8
GaN (mp-804) <1 0 1> <0 1 0> 0.065 270.6
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.070 192.3
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.073 153.8
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.073 245.1
C (mp-48) <0 0 1> <0 0 1> 0.074 167.9
ZnO (mp-2133) <1 1 0> <1 1 1> 0.078 245.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.079 215.8
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.080 192.3
C (mp-48) <1 0 0> <0 1 1> 0.080 38.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.080 147.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.085 303.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.086 191.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.088 119.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.089 215.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.089 191.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.089 116.1
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.092 230.7
Te2W (mp-22693) <1 0 0> <0 1 1> 0.093 192.3
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.094 230.7
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.095 192.3
AlN (mp-661) <1 1 1> <1 0 0> 0.096 364.7
Cu (mp-30) <1 0 0> <0 0 1> 0.099 119.9
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.100 192.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.103 119.9
GaN (mp-804) <0 0 1> <0 0 1> 0.103 191.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.104 143.9
GaSe (mp-1943) <1 0 1> <0 1 0> 0.106 210.5
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.110 230.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 56 37 0 0 0
56 133 49 0 0 0
37 49 119 0 0 0
0 0 0 21 0 0
0 0 0 0 27 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
14.3 -5.2 -2.4 0 0 0
-5.2 10.8 -2.8 0 0 0
-2.4 -2.8 10.3 0 0 0
0 0 0 46.6 0 0
0 0 0 0 36.7 0
0 0 0 0 0 118.2
Shear Modulus GV
25 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
1.63
Poisson's Ratio
0.36

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.10883 0.00000
0.00000 0.00000 0.00000 0.35342 0.00000 0.00000
-0.57768 0.86212 -0.39165 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.10921 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.83 0.00 0.00
0.00 3.69 0.00
0.00 0.00 3.77
Dielectric Tensor εij (total)
14.70 0.00 0.00
0.00 9.82 0.00
0.00 0.00 9.31
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.76
Polycrystalline dielectric constant εpoly
(total)
11.28
Refractive Index n
1.94
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaPO3 (mp-648053) 0.4798 0.031 3
SbPO4 (mp-770401) 0.4909 0.057 3
MnPO4 (mp-31942) 0.4783 0.053 3
MnPO4 (mp-540007) 0.4418 0.003 3
MnPO4 (mp-566973) 0.4500 0.003 3
Li3Bi5(PO4)6 (mp-26835) 0.5799 0.037 4
NaMoAsO6 (mp-622602) 0.4992 0.000 4
SnSb3(PO4)4 (mp-772045) 0.5082 0.092 4
KLiSO4 (mp-560614) 0.5284 0.009 4
K2LiVPO6 (mp-764301) 0.6631 0.081 5
Ca2Ga2Si(HO4)2 (mp-677422) 0.7460 0.013 5
KNaZnP2O7 (mp-554157) 0.5695 0.000 5
BaNaNd(GeO3)3 (mp-14353) 0.6657 0.006 5
BaNaEu(SiO3)3 (mp-1019735) 0.7476 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: Zn Se O
Final Energy/Atom
-4.9405 eV
Corrected Energy
-64.7825 eV
Uncorrected energy = -59.2865 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Corrected energy = -64.7825 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)