material

Zr5Sb4

ID:

mp-570196

DOI:

10.17188/1272683


Tags: Zirconium antimonide (5/4)

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
-0.680 eV

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

Energy Above Hull / Atom
0.019 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
7.74 g/cm3

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

Decomposes To
Zr5Sb3 + ZrSb
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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

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]
Cu (mp-30) <1 1 1> <0 0 1> 0.002 67.9
Mg (mp-153) <0 0 1> <0 0 1> 0.006 271.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 316.8
BN (mp-984) <0 0 1> <0 0 1> 0.038 203.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.038 271.4
C (mp-48) <1 0 1> <1 0 1> 0.038 257.9
GaN (mp-804) <1 0 1> <1 0 0> 0.038 211.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.038 316.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.044 203.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.044 271.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.044 271.4
C (mp-48) <0 0 1> <1 1 0> 0.048 274.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.048 264.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.049 264.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.050 264.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.053 67.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.057 158.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.058 203.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.070 91.4
C (mp-48) <1 0 0> <1 0 0> 0.083 211.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.095 271.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.097 67.9
InP (mp-20351) <1 0 0> <1 0 0> 0.100 105.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.102 67.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.102 264.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.104 67.9
C (mp-66) <1 0 0> <1 0 0> 0.104 316.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.112 67.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.114 67.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.115 271.4
C (mp-66) <1 1 0> <0 0 1> 0.125 271.4
GaSe (mp-1943) <1 0 0> <1 1 0> 0.131 274.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.133 271.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.141 271.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.149 67.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.149 158.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.153 211.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.154 158.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.156 271.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.159 227.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.170 316.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.181 271.4
Au (mp-81) <1 1 0> <1 1 0> 0.189 274.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.190 257.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.199 67.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.223 271.4
Mg (mp-153) <1 0 1> <1 0 0> 0.243 211.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.251 211.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.254 91.4
BN (mp-984) <1 1 0> <0 0 1> 0.261 67.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
171 90 62 0 0 0
90 171 62 0 0 0
62 62 190 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
8.4 -3.9 -1.5 0 0 0
-3.9 8.4 -1.5 0 0 0
-1.5 -1.5 6.2 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 24.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Sb
Final Energy/Atom
-7.2627 eV
Corrected Energy
-130.7283 eV
-130.7283 eV = -130.7283 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153609

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)