material

HfSb2
ID:

mp-2180
DOI:

10.17188/1197172

Tags: High pressure experimental phase Hafnium antimonide (1/2) Hafnium antimonide (1/2) - alpha

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
-0.414 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
9.51 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 ↑ ↓

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]
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.005 162.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.005 162.2
C (mp-48) <1 1 0> <0 0 1> 0.006 234.0
C (mp-66) <1 1 0> <1 1 0> 0.010 162.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.013 162.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.017 151.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.019 162.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.027 351.0
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.031 282.9
SiC (mp-7631) <1 0 0> <0 1 0> 0.059 236.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.063 162.2
BN (mp-984) <1 1 1> <0 1 0> 0.065 236.0
Si (mp-149) <1 1 1> <0 0 1> 0.070 156.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.072 156.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.076 162.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.078 351.0
AlN (mp-661) <1 1 0> <1 1 0> 0.107 162.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.110 162.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.115 312.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.119 351.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.123 273.0
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.124 273.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.125 312.0
C (mp-66) <1 1 1> <0 0 1> 0.135 351.0
C (mp-48) <1 1 1> <0 1 0> 0.150 236.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.151 156.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.160 162.2
BN (mp-984) <1 0 0> <1 0 1> 0.161 156.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.165 117.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.179 156.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.180 273.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.184 273.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.188 162.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.213 156.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.216 312.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.218 156.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.222 162.2
Ni (mp-23) <1 0 0> <0 0 1> 0.237 195.0
Au (mp-81) <1 0 0> <0 0 1> 0.238 351.0
InP (mp-20351) <1 0 0> <0 0 1> 0.253 351.0
CdS (mp-672) <0 0 1> <0 0 1> 0.257 273.0
C (mp-48) <0 0 1> <0 1 0> 0.259 295.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.262 312.0
BN (mp-984) <1 1 0> <0 0 1> 0.270 234.0
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.275 295.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.281 273.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.282 195.0
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.291 177.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.292 236.0
GaN (mp-804) <1 1 1> <0 0 1> 0.299 273.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
146 54 56 0 0 0
54 145 61 0 0 0
56 61 127 0 0 0
0 0 0 57 0 0
0 0 0 0 59 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
8.7 -2 -2.9 0 0 0
-2 9.1 -3.5 0 0 0
-2.9 -3.5 10.8 0 0 0
0 0 0 17.6 0 0
0 0 0 0 16.8 0
0 0 0 0 0 20.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Si2Ni5P3 (mp-649521) 0.5329 0.055 3
SiNi2As (mp-21598) 0.5575 0.039 3
Ni2GeP (mp-618929) 0.5518 0.030 3
K2SrCl4 (mp-674465) 0.5685 0.027 3
Rb2LiSn4 (mp-680436) 0.5394 0.000 3
Rb2CeCu3Te5 (mp-581778) 0.7484 0.000 4
ZrSb2 (mp-979) 0.1510 0.000 2
TiAs2 (mp-604647) 0.3437 0.000 2
VAs2 (mp-1072660) 0.4645 0.000 2
CrAs2 (mp-15681) 0.4883 0.003 2
ZrBi2 (mp-29642) 0.1511 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: Sb Hf_pv
Final Energy/Atom
-6.4842 eV
Corrected Energy
-155.6207 eV
-155.6207 eV = -155.6207 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 638875
  • 66780
  • 42879
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium antimonide (1/2)

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)