material

ZrSe3

ID:

mp-1683

DOI:

10.17188/1192193


Tags: Zirconium selenide perselenide Zirconium selenide (1/3)

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
-1.051 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
5.21 g/cm3

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

Decomposes To
Stable
Band Gap
0.394 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/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
ZnTe (mp-2176) <1 1 1> <1 0 -1> 0.000 330.7
InAs (mp-20305) <1 1 1> <1 0 -1> 0.001 330.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.001 269.3
CdS (mp-672) <1 0 0> <1 0 -1> 0.004 289.3
SiC (mp-7631) <1 0 0> <1 0 -1> 0.007 330.7
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.007 221.0
Ag (mp-124) <1 0 0> <1 0 -1> 0.008 330.7
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.008 177.1
Mg (mp-153) <1 0 0> <0 1 0> 0.008 165.8
Cu (mp-30) <1 1 1> <1 0 0> 0.008 269.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.011 269.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.012 202.0
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.012 177.1
CdS (mp-672) <1 0 1> <0 1 1> 0.013 295.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.013 115.4
MoSe2 (mp-1634) <1 0 1> <1 1 -1> 0.014 207.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.015 145.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.019 269.3
SiC (mp-8062) <1 1 0> <1 0 -1> 0.019 82.7
C (mp-66) <1 1 0> <1 0 -1> 0.020 165.3
TePb (mp-19717) <1 1 0> <1 0 -1> 0.020 124.0
ZnTe (mp-2176) <1 1 0> <1 0 -1> 0.022 165.3
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.023 331.5
BN (mp-984) <0 0 1> <1 0 -1> 0.024 82.7
InAs (mp-20305) <1 1 0> <1 0 -1> 0.025 165.3
CdSe (mp-2691) <1 1 0> <1 0 -1> 0.025 165.3
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.027 221.0
GaSb (mp-1156) <1 1 0> <1 0 -1> 0.032 165.3
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.032 124.0
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.034 221.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.034 165.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.035 177.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.036 165.8
MoS2 (mp-1434) <1 1 1> <0 1 1> 0.037 118.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.038 83.1
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.042 165.3
MgF2 (mp-1249) <1 1 1> <1 1 -1> 0.043 207.0
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.044 295.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.044 307.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.046 346.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.046 192.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.049 287.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.050 153.9
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.051 124.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.052 269.3
GaN (mp-804) <1 0 0> <0 1 0> 0.054 165.8
GaSe (mp-1943) <1 0 1> <1 0 1> 0.054 138.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.055 115.4
GaTe (mp-542812) <1 0 0> <0 1 1> 0.057 177.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.058 187.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 2 3 0 0 0
2 105 13 0 0 0
3 13 76 0 0 0
0 0 0 21 0 -0
0 0 0 0 1 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
126.2 -2.3 -3.8 0 -32.8 0
-2.3 9.8 -1.6 0 -2.6 0
-3.8 -1.6 13.5 0 -3.1 0
0 0 0 47.9 0 2.2
-32.8 -2.6 -3.1 0 1114.6 0
0 0 0 2.2 0 724.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
31.05
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Se Zr_sv
Final Energy/Atom
-5.8049 eV
Corrected Energy
-46.4392 eV
-46.4392 eV = -46.4392 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652241
  • 25621
  • 652229

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)