material

Zr5Sb3
ID:

mp-2649
DOI:

10.17188/1201179

Tags: Zirconium antimonide (5/3) Zirconium antimonde (5/3)

Material Details

Final Magnetic Moment
0.098 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.667 eV

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

Energy Above Hull / Atom
0.009 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
7.48 g/cm3

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

Decomposes To
Zr5Sb3
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

Electronic Structure

Topological data for ICSD ID 52407 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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 0 0> <0 0 1> -0.470 251.2
WSe2 (mp-1821) <1 0 0> <0 0 1> -0.413 251.2
YVO4 (mp-19133) <0 0 1> <0 0 1> -0.302 313.9
SiC (mp-7631) <1 0 1> <1 0 1> -0.236 239.6
Te2Mo (mp-602) <0 0 1> <1 0 1> -0.214 239.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> -0.124 313.9
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.105 313.9
Ag (mp-124) <1 1 1> <1 0 1> -0.081 239.6
Au (mp-81) <1 1 1> <1 0 1> -0.052 239.6
CdWO4 (mp-19387) <0 1 0> <1 1 1> -0.002 106.1
GaN (mp-804) <0 0 1> <0 0 1> 0.001 62.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.006 313.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.019 256.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.028 313.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.033 62.8
Al (mp-134) <1 0 0> <1 1 1> 0.055 212.2
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.063 212.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.069 251.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.071 106.1
C (mp-48) <0 0 1> <1 0 0> 0.073 148.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.076 197.5
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.089 171.1
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.119 239.6
Mg (mp-153) <0 0 1> <1 0 0> 0.125 246.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.130 246.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.131 246.9
CdS (mp-672) <0 0 1> <1 0 0> 0.135 246.9
BN (mp-984) <0 0 1> <1 0 1> 0.142 239.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.142 345.6
Al (mp-134) <1 1 1> <0 0 1> 0.151 251.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.164 256.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.173 239.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.197 98.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.197 98.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.213 251.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.219 246.9
Ge (mp-32) <1 0 0> <1 0 0> 0.222 98.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.241 246.9
CdS (mp-672) <1 0 0> <1 0 0> 0.241 345.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.241 246.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.245 197.5
BN (mp-984) <1 1 1> <1 0 0> 0.245 345.6
TePb (mp-19717) <1 0 0> <1 1 1> 0.264 212.2
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.269 171.1
Cu (mp-30) <1 0 0> <1 0 0> 0.270 197.5
Ni (mp-23) <1 1 0> <1 0 1> 0.272 159.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.290 197.5
Al (mp-134) <1 1 0> <1 1 0> 0.302 256.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.314 246.9
Ni (mp-23) <1 1 1> <0 0 1> 0.327 62.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
126 145 48 0 0 0
145 126 48 0 0 0
48 48 210 0 0 0
0 0 0 -3 0 0
0 0 0 0 -3 0
0 0 0 0 0 -9
Compliance Tensor Sij (10-12Pa-1)
-25.6 29.6 -0.9 0 0 0
29.6 -25.6 -0.9 0 0 0
-0.9 -0.9 5.2 0 0 0
0 0 0 -395.6 0 0
0 0 0 0 -395.6 0
0 0 0 0 0 -110.3
Shear Modulus GV
12 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
-17.04
Poisson's Ratio
0.48

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf3Nb2Ga3 (mp-30644) 0.3526 0.000 3
Zr3Ti2Ga3 (mp-30676) 0.5484 0.000 3
Ti5Si3 (mp-2108) 0.1846 0.000 2
Zr5Ge3 (mp-17706) 0.1627 0.000 2
Ti5Ge3 (mp-568151) 0.1285 0.000 2
Mg5Hg3 (mp-11465) 0.1786 0.000 2
Th5Sn3 (mp-30873) 0.0654 0.021 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: Zr_sv Sb
Final Energy/Atom
-7.5575 eV
Corrected Energy
-122.0716 eV
Uncorrected energy = -120.9196 eV Composition-based energy adjustment (-0.192 eV/atom x 6.0 atoms) = -1.1520 eV Corrected energy = -122.0716 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 189949
  • 153607
  • 651788
  • 52407
  • 651785
Submitted by
User remarks:
  • Zirconium antimonide (5/3)

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)