material

ZrBe5

ID:

mp-11283

DOI:

10.17188/1187706


Tags: Beryllium zirconium (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
-0.256 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
3.62 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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 126.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.007 72.0
C (mp-48) <0 0 1> <0 0 1> 0.020 162.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.022 126.3
Mg (mp-153) <1 1 0> <1 1 1> 0.023 262.2
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.032 262.2
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.036 173.8
CsI (mp-614603) <1 1 0> <1 1 1> 0.046 262.2
Au (mp-81) <1 1 0> <1 1 1> 0.048 98.3
Ag (mp-124) <1 1 0> <1 1 1> 0.051 98.3
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.054 131.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.054 162.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.055 126.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.058 234.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.064 144.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.065 189.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.074 189.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.077 173.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.077 191.5
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.078 167.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.084 136.8
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.091 191.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.096 173.8
ZnO (mp-2133) <1 1 0> <1 0 1> 0.096 119.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.099 126.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.100 126.3
Ag (mp-124) <1 0 0> <1 0 0> 0.100 205.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.103 270.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.105 167.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.105 311.8
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.109 191.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.109 136.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.111 109.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.112 189.6
CdS (mp-672) <1 1 0> <1 0 0> 0.121 252.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.123 126.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.126 167.9
Mg (mp-153) <1 0 1> <1 0 0> 0.127 300.2
BN (mp-984) <0 0 1> <0 0 1> 0.131 72.2
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.136 142.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.136 252.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.138 126.3
C (mp-66) <1 0 0> <1 1 0> 0.143 191.5
Mg (mp-153) <1 1 1> <1 0 0> 0.145 363.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.147 162.4
C (mp-48) <1 0 0> <1 1 0> 0.150 136.8
AlN (mp-661) <1 1 1> <1 0 0> 0.159 173.8
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.159 131.1
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.160 131.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.160 131.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 84 55 0 0 0
84 244 55 0 0 0
55 55 260 0 0 0
0 0 0 158 0 0
0 0 0 0 158 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.5 -0.7 0 0 0
-1.5 4.8 -0.7 0 0 0
-0.7 -0.7 4.1 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 12.5
Shear Modulus GV
116 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Zr_sv
Final Energy/Atom
-4.7887 eV
Corrected Energy
-28.7319 eV
-28.7319 eV = -28.7319 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58757

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)