material

ZrSb2

ID:

mp-979

DOI:

10.17188/1316067


Tags: Zirconium antimonide (1/2)

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
-0.560 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
7.42 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <1 1 0> <1 1 0> 0.016 163.6
C (mp-66) <1 0 0> <1 0 0> 0.027 152.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.035 277.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.052 158.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.066 163.6
BN (mp-984) <1 1 1> <0 1 0> 0.068 237.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.073 163.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.073 158.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.085 163.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.089 157.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.090 163.6
AlN (mp-661) <1 0 1> <0 0 1> 0.091 356.8
C (mp-66) <1 1 0> <1 1 0> 0.091 163.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.093 356.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.099 163.6
C (mp-48) <1 1 1> <0 1 0> 0.099 237.5
TiO2 (mp-390) <1 0 0> <0 1 0> 0.100 296.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.105 277.5
Ag (mp-124) <1 1 1> <0 0 1> 0.110 118.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.113 163.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.115 317.1
Cu (mp-30) <1 1 0> <0 0 1> 0.127 237.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.127 163.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.134 277.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.135 317.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.154 152.4
C (mp-48) <0 0 1> <0 0 1> 0.193 277.5
SiC (mp-7631) <1 0 0> <0 1 0> 0.200 237.5
Au (mp-81) <1 1 1> <0 0 1> 0.200 118.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.200 198.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.209 277.5
CdS (mp-672) <0 0 1> <0 0 1> 0.224 277.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.231 198.2
C (mp-48) <1 1 0> <0 1 0> 0.234 237.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.237 356.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.243 317.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.251 277.5
InP (mp-20351) <1 0 0> <0 0 1> 0.257 356.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.262 317.1
Ni (mp-23) <1 0 0> <0 0 1> 0.268 198.2
CdS (mp-672) <1 1 0> <0 1 0> 0.273 296.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.283 163.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.289 163.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.298 79.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.299 356.8
Si (mp-149) <1 1 1> <0 0 1> 0.319 158.6
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.319 317.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.323 277.5
Cu (mp-30) <1 1 1> <0 0 1> 0.332 277.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.332 158.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 49 51 0 0 0
49 147 56 0 0 0
51 56 128 0 0 0
0 0 0 56 0 0
0 0 0 0 60 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
8.4 -1.8 -2.5 0 0 0
-1.8 8.6 -3 0 0 0
-2.5 -3 10.2 0 0 0
0 0 0 17.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 20.6
Shear Modulus GV
50 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Sb
Final Energy/Atom
-6.1596 eV
Corrected Energy
-147.8303 eV
-147.8303 eV = -147.8303 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66779
  • 42878

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)