material

ZnSb
ID:

mp-753
DOI:

10.17188/1288883

Tags: High pressure experimental phase Zinc antimonide (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
Non-magnetic
Formation Energy / Atom
-0.027 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
6.14 g/cm3

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

Decomposes To
Stable
Band Gap
0.041 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
Pbca [61]
Hall
-P 2ac 2ab
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LaF3 (mp-905) <1 1 1> <0 1 0> 0.001 103.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.008 128.8
AlN (mp-661) <1 0 1> <0 1 1> 0.014 71.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.014 243.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.015 243.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.015 128.8
GaP (mp-2490) <1 1 0> <1 0 0> 0.017 128.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.017 128.8
AlN (mp-661) <0 0 1> <0 0 1> 0.023 294.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.045 98.3
CdS (mp-672) <1 0 1> <0 0 1> 0.054 98.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.060 243.1
Mg (mp-153) <1 1 0> <1 0 0> 0.061 257.6
Te2W (mp-22693) <0 0 1> <0 1 0> 0.064 155.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.067 155.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.067 288.4
C (mp-48) <0 0 1> <1 0 1> 0.068 243.1
GaSb (mp-1156) <1 0 0> <0 1 0> 0.070 155.2
CdSe (mp-2691) <1 0 0> <0 1 0> 0.076 155.2
Cu (mp-30) <1 0 0> <1 1 1> 0.079 288.4
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.086 214.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.089 128.8
Ni (mp-23) <1 0 0> <1 0 1> 0.090 243.1
AlN (mp-661) <1 1 0> <1 0 0> 0.092 322.0
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.095 214.1
Ag (mp-124) <1 1 0> <1 0 0> 0.098 193.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.108 257.6
AlN (mp-661) <1 1 1> <1 0 0> 0.110 257.6
C (mp-48) <1 0 1> <1 0 0> 0.112 322.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.117 155.2
Si (mp-149) <1 1 0> <1 0 0> 0.121 128.8
Au (mp-81) <1 1 1> <1 0 1> 0.122 243.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.124 322.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.124 165.2
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.127 128.8
Si (mp-149) <1 0 0> <1 0 1> 0.130 243.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.131 98.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.132 257.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.133 257.6
Ni (mp-23) <1 1 0> <1 1 0> 0.136 247.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.137 243.1
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.139 310.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.141 322.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.142 322.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.143 147.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.144 243.1
GaTe (mp-542812) <1 0 1> <1 0 0> 0.147 193.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.147 155.2
CsI (mp-614603) <1 1 0> <1 0 0> 0.149 257.6
AlN (mp-661) <1 0 0> <0 1 0> 0.150 155.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
95 26 30 0 0 0
26 85 29 0 0 0
30 29 82 0 0 0
0 0 0 38 0 0
0 0 0 0 30 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
12.4 -2.6 -3.6 0 0 0
-2.6 13.9 -3.9 0 0 0
-3.6 -3.9 14.9 0 0 0
0 0 0 26.6 0 0
0 0 0 0 33.6 0
0 0 0 0 0 54.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.25

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.726 25.316 2.826 7.339
pack_evans_james -2.726 25.318 0.313 3.782
vinet -2.727 25.296 2.888 5.811
tait -2.726 25.297 0.316 5.941
birch_euler -2.726 25.311 0.355 0.806
pourier_tarantola -2.728 25.287 0.055 2.850
birch_lagrange -2.732 25.304 0.207 6.414
murnaghan -2.725 25.348 0.305 3.626
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnAs (mp-7372) 0.2356 0.019 2
CdAs (mp-7373) 0.5297 0.015 2
TlF (mp-558134) 0.5069 0.005 2
ZnBi (mp-1006226) 0.1261 0.114 2
CdSb (mp-1321) 0.3157 0.000 2
Bi (mp-1067758) 0.6452 0.067 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: Zn Sb
Final Energy/Atom
-2.7272 eV
Corrected Energy
-43.6354 eV
-43.6354 eV = -43.6354 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 601137
  • 43265
  • 76937
  • 43653
  • 651770
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc antimonide (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)