material

ZrBe2

ID:

mp-1252

DOI:

10.17188/1188954


Tags: Beryllium zirconium (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
-0.169 eV

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

Energy Above Hull / Atom
0.036 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
4.43 g/cm3

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

Decomposes To
ZrBe5 + Zr
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]
C (mp-66) <1 1 1> <0 0 1> 0.001 88.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 88.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.005 99.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 12.7
GaSe (mp-1943) <1 1 1> <1 1 0> 0.009 235.7
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.009 259.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.010 111.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.010 136.1
GaSe (mp-1943) <1 1 0> <1 1 0> 0.010 235.7
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.012 283.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.018 37.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.019 316.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.019 214.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.021 111.3
BN (mp-984) <0 0 1> <0 0 1> 0.033 38.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.050 141.6
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.054 283.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.055 259.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.059 210.3
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.070 88.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.081 160.8
BN (mp-984) <1 0 1> <0 0 1> 0.081 139.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.082 185.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.089 185.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.099 123.7
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.099 283.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.104 272.1
SiC (mp-7631) <1 1 0> <1 0 0> 0.108 247.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.109 148.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.111 199.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.111 111.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.114 199.1
Si (mp-149) <1 0 0> <1 0 0> 0.114 148.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.115 185.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.124 235.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.125 185.5
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.125 174.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.128 113.9
Ag (mp-124) <1 1 1> <0 0 1> 0.130 88.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.134 88.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.138 296.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.140 210.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.141 240.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.144 50.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.149 107.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.150 107.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.153 199.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.153 259.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.159 185.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.165 284.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 40 80 0 0 0
40 236 80 0 0 0
80 80 203 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
4.9 -0.2 -1.9 0 0 0
-0.2 4.9 -1.9 0 0 0
-1.9 -1.9 6.4 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 10.2
Shear Modulus GV
97 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Be_sv Zr_sv
Final Energy/Atom
-5.5051 eV
Corrected Energy
-16.5154 eV
-16.5154 eV = -16.5154 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616512
  • 58756

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)