material

Be2CuRu

ID:

mp-865147

DOI:

10.17188/1310438


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
-0.243 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
7.45 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
Fm3m [225]
Hall
-F 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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> <1 1 1> 0.000 154.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 253.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 154.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.004 238.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.005 29.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.005 42.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.005 51.6
Si (mp-149) <1 0 0> <1 0 0> 0.007 29.8
Si (mp-149) <1 1 0> <1 1 0> 0.007 42.2
Al (mp-134) <1 1 0> <1 1 0> 0.007 253.0
Si (mp-149) <1 1 1> <1 1 1> 0.007 51.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.010 51.6
C (mp-48) <0 0 1> <1 1 1> 0.014 206.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.015 268.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.020 126.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.023 89.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.032 149.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.032 168.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.032 206.5
GaN (mp-804) <1 0 0> <1 0 0> 0.049 268.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.050 208.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.056 206.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.064 126.5
Ge (mp-32) <1 0 0> <1 0 0> 0.065 268.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.067 154.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.068 154.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.069 238.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.100 84.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.108 126.5
Cu (mp-30) <1 0 0> <1 0 0> 0.114 119.2
Cu (mp-30) <1 1 0> <1 1 0> 0.115 168.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.132 42.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.133 154.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.136 268.3
Al (mp-134) <1 0 0> <1 0 0> 0.154 149.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.158 327.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.167 126.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.170 149.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.171 327.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.173 298.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.177 126.5
Ag (mp-124) <1 1 1> <1 1 1> 0.182 206.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.182 149.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.189 178.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.192 268.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.199 29.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.201 42.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.202 51.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.206 126.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.237 295.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 122 122 0 -0 0
122 309 122 0 -0 0
122 122 309 0 -0 0
0 0 0 104 0 -0
-0 -0 -0 0 104 0
0 0 0 -0 0 104
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.2 -1.2 0 0 0
-1.2 4.2 -1.2 0 0 0
-1.2 -1.2 4.2 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
99 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2AgAu (mp-983850) 0.0000 0.015 3
LiDyAu2 (mp-861885) 0.0000 0.002 3
LiCa2Rh (mp-862764) 0.0000 0.000 3
LiMg2Ag (mp-864598) 0.0000 0.000 3
LuCdHg2 (mp-865988) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ErTa3 (mp-984707) 0.0000 0.364 2
Tl3Ir (mp-971750) 0.0000 0.543 2
Tl3H (mp-971826) 0.0000 0.419 2
Rb3Tl (mp-974739) 0.0000 0.117 2
V3Re (mp-865385) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Be_sv Cu_pv Ru_pv
Final Energy/Atom
-5.4587 eV
Corrected Energy
-21.8348 eV
-21.8348 eV = -21.8348 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)