material

Zr

ID:

mp-41

DOI:

10.17188/1207850


Tags: High pressure experimental phase Zirconium Zirconium - beta, HT

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
0.084 eV

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

Energy Above Hull / Atom
0.084 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
6.58 g/cm3

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

Decomposes To
Zr
Band Gap
0.000 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.031 192.6
Mg (mp-153) <1 1 0> <1 0 0> -0.027 115.6
InP (mp-20351) <1 1 1> <1 0 0> -0.017 308.2
CdS (mp-672) <0 0 1> <1 0 0> -0.006 77.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 64.2
Si (mp-149) <1 1 1> <1 1 1> 0.002 155.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.003 64.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.003 54.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.003 66.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.004 155.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 115.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.008 282.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.009 231.1
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.010 89.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.011 163.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.012 54.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.012 54.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.012 66.7
C (mp-66) <1 0 0> <1 0 0> 0.015 12.8
C (mp-66) <1 1 0> <1 1 0> 0.016 18.2
C (mp-66) <1 1 1> <1 1 1> 0.017 22.2
InP (mp-20351) <1 0 0> <1 0 0> 0.017 321.0
AlN (mp-661) <1 1 0> <1 1 0> 0.020 54.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.021 269.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.022 54.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.023 66.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.024 282.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 66.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.025 22.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.028 192.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.030 54.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.031 66.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.031 218.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.033 89.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.033 54.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.034 66.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.045 54.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.045 77.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.045 163.4
BN (mp-984) <1 1 1> <1 1 0> 0.045 272.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.046 66.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 64.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.054 192.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.058 127.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.059 308.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.060 254.2
CdSe (mp-2691) <1 0 0> <1 1 0> 0.060 272.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.060 115.6
Ge (mp-32) <1 1 1> <1 1 0> 0.062 290.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.064 64.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 90 90 0 0 -0
90 87 90 0 0 0
90 90 87 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
-0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
-173.2 88.5 88.5 0 0 0
88.5 -173.2 88.5 0 0 0
88.5 88.5 -173.2 0 0 0
0 0 0 33.4 0 0
0 0 0 0 33.4 0
0 0 0 0 0 33.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
-21.27
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiCo2Sn (mp-21467) 0.0000 0.000 3
Cd2AgAu (mp-31170) 0.0000 0.000 3
MnNi2Ge (mp-22029) 0.0000 0.019 3
TiAlCo2 (mp-5407) 0.0000 0.000 3
MnAlNi2 (mp-4922) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Fe3Si (mp-2199) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.048 2
Li3Au (mp-11247) 0.0000 0.000 2
Li3Pd (mp-11489) 0.0000 0.000 2
Cu3Sb (mp-2002) 0.0000 0.175 2
Ti (mp-73) 0.0000 0.114 1
Tl (mp-39) 0.0000 0.000 1
W (mp-91) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 1
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: Zr_sv
Final Energy/Atom
-8.4632 eV
Corrected Energy
-8.4632 eV
-8.4632 eV = -8.4632 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52544
  • 169452
  • 76168
  • 76043
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium - metastable, by shock waves

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)