material

HfBe5

ID:

mp-2025

DOI:

10.17188/1195382


Tags: Beryllium hafnium (5/1)

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
Unknown
Formation Energy / Atom
-0.244 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
6.09 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
  • 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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 71.0
BN (mp-984) <0 0 1> <0 0 1> 0.001 71.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 71.0
Ge (mp-32) <1 1 1> <0 0 1> 0.003 230.6
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.007 129.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 124.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 124.2
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.016 165.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.024 230.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.025 71.0
AlN (mp-661) <1 1 1> <1 0 0> 0.026 171.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.028 124.2
C (mp-48) <1 0 0> <1 1 0> 0.032 134.7
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.032 129.0
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.038 129.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.039 230.6
GaP (mp-2490) <1 1 0> <1 1 1> 0.040 129.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.041 230.6
CdS (mp-672) <1 1 0> <1 0 0> 0.041 248.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.048 230.6
C (mp-48) <1 1 0> <1 1 0> 0.051 134.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.052 53.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.053 230.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.054 264.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.058 230.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.064 124.2
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.072 165.2
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.094 129.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.096 53.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.113 202.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.115 212.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.124 230.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.127 248.9
Ag (mp-124) <1 1 0> <1 1 1> 0.128 96.8
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.130 258.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.135 124.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.149 118.0
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.156 258.1
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.157 118.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.158 124.5
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.162 124.5
C (mp-48) <1 0 1> <0 0 1> 0.164 159.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.169 295.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.169 188.6
AlN (mp-661) <1 0 0> <1 1 0> 0.171 188.6
Si (mp-149) <1 1 0> <1 1 1> 0.176 129.0
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.184 129.0
GaN (mp-804) <1 1 0> <1 0 1> 0.185 118.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.185 295.6
CsI (mp-614603) <1 1 0> <1 1 1> 0.186 258.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
263 83 53 0 0 0
83 263 53 0 0 0
53 53 279 0 0 0
0 0 0 162 0 0
0 0 0 0 162 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.2 -0.6 0 0 0
-1.2 4.3 -0.6 0 0 0
-0.6 -0.6 3.8 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 11.1
Shear Modulus GV
124 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
120 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Hf_pv
Final Energy/Atom
-5.0110 eV
Corrected Energy
-30.0660 eV
-30.0660 eV = -30.0660 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58712
  • 616291

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)