material

ZrSe2

ID:

mp-2076

DOI:

10.17188/1195923

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Zirconium selenide Zirconium selenide (1/2) Zirconium diselenide

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
-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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.2002 0.000 3
TiNbS4 (mp-34289) 0.1676 0.020 3
ZrTiSe4 (mp-570062) 0.2131 0.020 3
Li2UBr6 (mp-531472) 0.2169 0.001 3
Li2UI6 (mp-570813) 0.2123 0.000 3
LiV2OF5 (mp-765048) 0.7478 0.045 4
Ta2CrNO5 (mp-782717) 0.7358 0.065 4
SrLa6OsI12 (mp-567419) 0.6569 0.000 4
NaLa6OsI12 (mp-569905) 0.5333 0.000 4
SnSe2 (mp-665) 0.0803 0.000 2
FeBr2 (mp-22880) 0.1064 0.000 2
CdI2 (mp-567359) 0.1174 0.001 2
CdI2 (mp-568233) 0.1200 0.002 2
FeCl2 (mp-571096) 0.1204 0.004 2
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: 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
  • 652251
  • 56013
  • 109291
  • 601542
  • 182676
  • 652244
  • 652236
  • 652247
  • 652240
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium selenide

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)