material

ZrSe2

ID:

mp-2076

DOI:

10.17188/1195923


Tags: Zirconium selenide (1/2) Zirconium diselenide Zirconium selenide

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
-1.333 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
4.94 g/cm3

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

Decomposes To
Stable
Band Gap
0.331 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 200.6
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.001 229.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 200.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.005 87.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.006 37.6
ZnO (mp-2133) <1 1 1> <1 0 1> 0.007 255.3
Mg (mp-153) <1 0 1> <1 1 1> 0.009 229.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.010 200.6
GaSb (mp-1156) <1 0 0> <1 1 0> 0.013 352.5
Au (mp-81) <1 0 0> <1 1 0> 0.013 88.1
PbSe (mp-2201) <1 0 0> <1 1 0> 0.013 352.5
C (mp-66) <1 0 0> <1 1 0> 0.014 220.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.014 87.8
CdSe (mp-2691) <1 0 0> <1 1 0> 0.014 352.5
LiF (mp-1138) <1 0 0> <1 1 0> 0.017 220.3
Ni (mp-23) <1 1 0> <1 1 1> 0.020 137.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.020 238.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.021 44.1
Ag (mp-124) <1 0 0> <1 1 0> 0.022 88.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.023 12.5
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.023 220.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.024 308.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.024 137.4
GaSe (mp-1943) <1 0 1> <1 0 0> 0.029 279.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.030 87.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.030 352.5
ZnO (mp-2133) <1 0 1> <1 1 1> 0.031 137.4
SiC (mp-8062) <1 0 0> <1 1 0> 0.031 176.3
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.032 178.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.033 44.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.033 255.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.033 305.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.034 264.4
TePb (mp-19717) <1 0 0> <1 1 0> 0.035 44.1
Te2W (mp-22693) <0 0 1> <1 0 1> 0.036 283.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.037 255.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.038 305.3
InSb (mp-20012) <1 0 0> <1 1 0> 0.038 44.1
C (mp-66) <1 1 1> <0 0 1> 0.039 87.8
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.039 176.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.041 163.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.041 200.6
TiO2 (mp-390) <1 0 0> <1 0 1> 0.043 113.4
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.044 229.1
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.045 352.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.047 44.1
Al (mp-134) <1 0 0> <1 0 1> 0.048 255.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.051 352.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.051 200.6
C (mp-48) <1 1 1> <1 0 0> 0.054 330.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 20 2 -1 -0 0
20 95 2 1 0 0
2 2 8 0 0 0
-1 1 0 2 0 0
-0 0 0 0 2 -1
0 0 0 0 -1 37
Compliance Tensor Sij (10-12Pa-1)
11.2 -2.3 -2.8 5.3 0 0
-2.3 11.2 -2.8 -5.3 0 0
-2.8 -2.8 127.1 0 0 0
5.3 -5.3 0 575.3 0 0
0 0 0 0 575.3 10.7
0 0 0 0 10.7 27
Shear Modulus GV
20 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
24.96
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
15.75 -0.00 0.00
-0.00 15.75 -0.00
0.00 -0.00 5.39
Dielectric Tensor εij (total)
84.58 0.00 -0.00
0.00 84.60 -0.00
-0.00 -0.00 5.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
12.30
Polycrystalline dielectric constant εpoly
(total)
58.33
Refractive Index n
3.51
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Se Zr_sv
Final Energy/Atom
-6.5087 eV
Corrected Energy
-19.5261 eV
-19.5261 eV = -19.5261 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 601542
  • 109291
  • 652236
  • 56013
  • 652240
  • 182676
  • 652247
  • 652244
  • 652251

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)