material

BeAg3

ID:

mp-984719

DOI:

10.17188/1268535


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
Non-magnetic
Formation Energy / Atom
0.218 eV

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

Energy Above Hull / Atom
0.218 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
8.69 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 193.1
AlN (mp-661) <0 0 1> <1 1 1> 0.001 110.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 63.7
C (mp-66) <1 0 0> <1 0 0> 0.004 63.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.005 67.6
GaAs (mp-2534) <1 1 1> <1 0 0> 0.005 286.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.006 247.7
C (mp-48) <0 0 1> <1 1 1> 0.007 110.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.007 270.7
Cu (mp-30) <1 1 0> <1 1 0> 0.008 202.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.010 286.7
BN (mp-984) <1 0 1> <1 1 0> 0.013 180.2
Ge (mp-32) <1 1 1> <1 0 0> 0.013 286.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.016 254.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.016 15.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 143.3
Ag (mp-124) <1 1 1> <1 0 0> 0.017 238.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.018 202.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.021 63.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.021 238.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.022 270.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.026 159.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.027 63.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.029 127.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.036 79.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.040 254.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.044 159.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.044 207.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.045 90.1
InP (mp-20351) <1 0 0> <1 0 0> 0.048 143.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.050 165.5
InP (mp-20351) <1 1 0> <1 1 0> 0.053 202.7
Au (mp-81) <1 1 1> <1 0 0> 0.055 238.9
GaP (mp-2490) <1 1 1> <1 0 0> 0.055 159.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.060 360.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.063 143.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.066 143.3
CdS (mp-672) <1 0 0> <1 1 0> 0.067 202.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.070 202.7
TiO2 (mp-390) <1 0 0> <1 1 1> 0.071 110.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.074 191.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.078 127.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.082 292.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.082 270.3
BN (mp-984) <1 1 0> <1 0 0> 0.083 334.4
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.086 331.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.092 127.4
CdS (mp-672) <1 1 1> <1 0 0> 0.097 207.0
C (mp-48) <1 1 0> <1 0 0> 0.106 270.7
C (mp-48) <1 0 0> <1 1 0> 0.108 135.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 99 99 0 0 0
99 101 99 0 0 0
99 99 101 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
467.3 -232 -232 0 0 0
-232 467.3 -232 0 0 0
-232 -232 467.3 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 20.1
Shear Modulus GV
30 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
81.12
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ag
Final Energy/Atom
-2.8380 eV
Corrected Energy
-11.3518 eV
-11.3518 eV = -11.3518 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)