material

HfBe2

ID:

mp-2553

DOI:

10.17188/1200730


Tags: Beryllium hafnium (2/1)

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
-0.178 eV

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

Energy Above Hull / Atom
0.018 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
8.28 g/cm3

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

Decomposes To
HfBe5 + Hf
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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 87.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 37.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.004 87.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 199.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.010 236.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.011 199.4
BN (mp-984) <1 1 1> <1 0 0> 0.014 203.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.020 199.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.025 166.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.027 72.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.028 87.2
Mg (mp-153) <1 0 0> <1 1 0> 0.036 83.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.037 199.4
GaN (mp-804) <1 1 0> <1 0 0> 0.039 203.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.050 103.9
GaSe (mp-1943) <1 0 1> <1 0 0> 0.053 275.9
C (mp-48) <1 0 1> <1 0 0> 0.056 60.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.058 96.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.064 199.4
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.066 251.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.067 120.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.077 311.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.083 155.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.083 108.0
AlN (mp-661) <1 0 1> <1 0 0> 0.090 36.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.091 199.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.097 12.5
C (mp-48) <0 0 1> <0 0 1> 0.100 37.4
Mg (mp-153) <1 1 0> <1 0 0> 0.106 203.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.109 120.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.111 87.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.111 124.7
Ni (mp-23) <1 0 0> <1 0 1> 0.115 86.5
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.123 156.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.127 299.9
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.128 242.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.129 62.3
C (mp-66) <1 1 1> <0 0 1> 0.130 87.2
Mg (mp-153) <0 0 1> <1 1 0> 0.130 103.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.130 62.3
Cu (mp-30) <1 1 0> <1 1 0> 0.134 166.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.150 108.0
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.153 294.1
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.163 270.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.181 166.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.182 227.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.184 166.2
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.190 251.9
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.191 169.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.194 224.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
252 38 90 0 0 0
38 252 90 0 0 0
90 90 219 0 0 0
0 0 0 130 0 0
0 0 0 0 130 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
4.6 0 -1.9 0 0 0
0 4.6 -1.9 0 0 0
-1.9 -1.9 6.1 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 9.3
Shear Modulus GV
107 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Be_sv Hf_pv
Final Energy/Atom
-5.9820 eV
Corrected Energy
-17.9460 eV
-17.9460 eV = -17.9460 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616288
  • 616290
  • 58710

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)