material

Be2Ag

ID:

mp-603

DOI:

10.17188/1277351


Tags: Silver beryllium (1/2)

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
0.020 eV

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

Energy Above Hull / Atom
0.020 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
6.32 g/cm3

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

Decomposes To
Be + Ag
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic
  • 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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 164.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 174.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.004 164.9
BN (mp-984) <0 0 1> <1 1 1> 0.011 71.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.023 285.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.023 285.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.025 116.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.028 71.4
Ge (mp-32) <1 0 0> <1 0 0> 0.028 164.9
C (mp-66) <1 0 0> <1 0 0> 0.031 164.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.031 41.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.032 58.3
C (mp-66) <1 1 1> <1 1 1> 0.032 285.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.032 71.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.033 174.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.035 247.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.046 329.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.048 174.9
GaN (mp-804) <0 0 1> <1 0 0> 0.049 288.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.055 164.9
Al (mp-134) <1 0 0> <1 0 0> 0.059 82.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.063 164.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.065 233.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.065 329.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.070 82.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.088 71.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.092 329.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.093 233.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.100 174.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.107 206.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.111 82.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.116 285.5
Ni (mp-23) <1 1 0> <1 0 0> 0.117 329.7
Au (mp-81) <1 1 1> <1 1 1> 0.122 214.2
Ni (mp-23) <1 0 0> <1 0 0> 0.124 206.1
Cu (mp-30) <1 0 0> <1 0 0> 0.128 206.1
Mg (mp-153) <0 0 1> <1 1 0> 0.129 174.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.130 142.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.133 174.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.134 214.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.141 329.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.162 174.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.162 174.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.163 164.9
CdS (mp-672) <1 1 1> <1 0 0> 0.178 206.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.198 329.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.199 174.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.199 329.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.200 214.2
CdS (mp-672) <0 0 1> <1 1 0> 0.212 233.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 77 77 0 0 0
77 233 77 0 0 0
77 77 233 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.3 -1.3 0 0 0
-1.3 5.1 -1.3 0 0 0
-1.3 -1.3 5.1 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
85 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ag
Final Energy/Atom
-3.4102 eV
Corrected Energy
-20.4609 eV
-20.4609 eV = -20.4609 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57347
  • 604819

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)