material

YZrSb
ID:

mp-31438
DOI:

10.17188/1205658

Tags: Yttrium zirconium antimonide (1/1/1)

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
NM
Formation Energy / Atom
-0.821 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
6.56 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 107067 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 146.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 165.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 165.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.005 285.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.008 146.7
C (mp-48) <0 0 1> <1 0 1> 0.013 73.7
C (mp-48) <1 1 1> <0 0 1> 0.024 201.7
Ge (mp-32) <1 0 0> <0 0 1> 0.027 165.1
C (mp-66) <1 0 0> <0 0 1> 0.030 165.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.041 73.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.059 165.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.068 275.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.070 348.5
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.070 220.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.073 220.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.086 348.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.091 275.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.097 275.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.110 18.3
C (mp-48) <1 1 0> <0 0 1> 0.112 165.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.114 275.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.119 73.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.133 348.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.152 285.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.152 285.6
BN (mp-984) <1 1 1> <0 0 1> 0.166 201.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.203 311.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.207 142.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.209 311.8
GaN (mp-804) <0 0 1> <0 0 1> 0.210 238.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.228 36.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.230 146.7
Ni (mp-23) <1 1 1> <0 0 1> 0.233 146.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.255 330.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.255 91.7
CdS (mp-672) <0 0 1> <0 0 1> 0.257 91.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.257 285.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.260 146.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.260 165.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.262 330.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.262 293.4
Ni (mp-23) <1 1 0> <0 0 1> 0.262 256.8
BN (mp-984) <0 0 1> <0 0 1> 0.268 55.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.269 110.0
Si (mp-149) <1 0 0> <0 0 1> 0.273 146.7
Mg (mp-153) <0 0 1> <0 0 1> 0.275 183.4
InP (mp-20351) <1 1 1> <0 0 1> 0.276 183.4
C (mp-66) <1 1 1> <0 0 1> 0.279 110.0
GaN (mp-804) <1 0 0> <0 0 1> 0.285 183.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.287 110.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
115 73 47 0 0 0
73 115 47 0 0 0
47 47 159 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
15.1 -8.8 -1.9 0 0 0
-8.8 15.1 -1.9 0 0 0
-1.9 -1.9 7.4 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 15.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ErZrSb (mp-5848) 0.0558 0.000 3
DyZrSb (mp-5068) 0.0077 0.000 3
TbZrSb (mp-4075) 0.0220 0.000 3
GdZrSb (mp-1071459) 0.0914 0.000 3
HoZrSb (mp-3346) 0.0313 0.000 3
Pr2Sb (mp-1071848) 0.1916 0.000 2
La2Sb (mp-759) 0.1916 0.000 2
Nd2Sb (mp-12049) 0.1910 0.000 2
Sm2Sb (mp-1077018) 0.1915 0.019 2
Zr2Sb (mp-31379) 0.1915 0.000 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: Y_sv Zr_sv Sb
Final Energy/Atom
-7.2016 eV
Corrected Energy
-43.2095 eV
-43.2095 eV = -43.2095 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 107067
Submitted by
User remarks:
  • Yttrium zirconium antimonide (1/1/1)

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)