material

HfSbRu

ID:

mp-31456

DOI:

10.17188/1205671


Tags: Hafnium ruthenium 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
-0.540 eV

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

Energy Above Hull / Atom
0.030 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
10.57 g/cm3

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

Decomposes To
Hf5Sb9 + Sb2Ru + HfRu
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 107125 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 319.4
Si (mp-149) <1 1 1> <1 1 1> 0.001 207.4
Si (mp-149) <1 1 0> <1 1 0> 0.001 169.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.003 207.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 169.4
Ni (mp-23) <1 1 1> <1 1 1> 0.003 276.6
Ni (mp-23) <1 0 0> <1 0 0> 0.004 159.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.009 79.8
GaN (mp-804) <0 0 1> <1 1 1> 0.017 276.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.019 359.3
Te2W (mp-22693) <1 0 1> <1 0 0> 0.026 199.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.029 319.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.037 319.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.047 199.6
C (mp-48) <1 0 1> <1 1 0> 0.065 338.8
Mg (mp-153) <0 0 1> <1 0 0> 0.068 279.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.069 359.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.071 69.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.073 69.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.090 169.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.111 319.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.115 359.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.130 276.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.132 69.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.133 56.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.135 39.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.139 279.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.140 279.5
AlN (mp-661) <0 0 1> <1 1 0> 0.143 169.4
Ag (mp-124) <1 1 1> <1 1 1> 0.145 207.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.160 159.7
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.162 276.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.168 207.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.169 169.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.177 276.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.192 225.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.222 159.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.249 319.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.259 225.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.262 319.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.277 207.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.279 169.4
Au (mp-81) <1 1 1> <1 1 1> 0.304 207.4
Cu (mp-30) <1 1 1> <1 1 1> 0.314 69.1
Cu (mp-30) <1 1 0> <1 1 0> 0.316 56.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.318 276.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.330 79.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.351 338.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.352 276.6
ZnO (mp-2133) <1 0 1> <1 1 0> 0.361 282.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 110 110 0 0 0
110 220 110 0 0 0
110 110 220 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.3 -2.3 0 0 0
-2.3 6.8 -2.3 0 0 0
-2.3 -2.3 6.8 0 0 0
0 0 0 23.1 0 0
0 0 0 0 23.1 0
0 0 0 0 0 23.1
Shear Modulus GV
48 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgCuSb (mp-3522) 0.0000 0.000 3
YNiBi (mp-30460) 0.0000 0.000 3
ZrNiBi (mp-31452) 0.0000 0.071 3
MgSnAu (mp-5549) 0.0000 0.000 3
MgCuSn (mp-11361) 0.0000 0.000 3
AcH2 (mp-24147) 0.0000 0.000 2
DyH2 (mp-24151) 0.0000 0.000 2
Mg2Ge (mp-408) 0.0000 0.000 2
PbF2 (mp-315) 0.0000 0.000 2
K2Te (mp-1747) 0.0000 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: Hf_pv Sb Ru_pv
Final Energy/Atom
-8.3266 eV
Corrected Energy
-24.9799 eV
Uncorrected energy = -24.9799 eV Corrected energy = -24.9799 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107125
Submitted by
User remarks:
  • Hafnium ruthenium 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)