material

Be2CuPt

ID:

mp-865869

DOI:

10.17188/1311050


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
-0.463 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
10.67 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 154.8
GaN (mp-804) <1 1 0> <1 1 0> 0.001 87.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 31.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 154.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.003 61.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 87.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.003 154.8
Cu (mp-30) <1 1 0> <1 1 0> 0.008 350.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.009 278.6
GaN (mp-804) <1 1 1> <1 1 0> 0.016 306.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.017 350.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.017 247.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.018 247.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.018 160.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.020 247.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.022 278.6
Ni (mp-23) <1 0 0> <1 0 0> 0.022 61.9
BN (mp-984) <0 0 1> <1 1 1> 0.023 214.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.025 61.9
Ag (mp-124) <1 0 0> <1 0 0> 0.027 154.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.027 216.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 43.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.044 154.8
GaN (mp-804) <0 0 1> <1 0 0> 0.045 216.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.045 43.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.046 131.3
Mg (mp-153) <1 1 0> <1 1 0> 0.047 87.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.054 175.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.055 214.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.058 278.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.060 154.8
CdS (mp-672) <0 0 1> <1 1 0> 0.062 306.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.075 306.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.078 154.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.081 216.7
C (mp-48) <1 0 0> <1 1 0> 0.084 175.1
Au (mp-81) <1 0 0> <1 0 0> 0.084 154.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.089 31.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.089 278.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.093 61.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.093 154.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.096 216.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.102 262.6
Mg (mp-153) <1 1 1> <1 1 0> 0.105 306.4
Mg (mp-153) <0 0 1> <1 0 0> 0.109 278.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.116 160.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.127 216.7
Mg (mp-153) <1 0 1> <1 0 0> 0.128 340.5
Mg (mp-153) <1 0 0> <1 0 0> 0.131 247.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.135 309.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 153 153 0 0 0
153 207 153 0 0 0
153 153 207 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
13.1 -5.6 -5.6 0 0 0
-5.6 13.1 -5.6 0 0 0
-5.6 -5.6 13.1 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 10.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
2.16
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La2PdRu (mp-973099) 0.0000 0.015 3
Dy2InHg (mp-984660) 0.0000 0.000 3
MgScAg2 (mp-977554) 0.0000 0.000 3
La2CuIr (mp-862536) 0.0000 0.000 3
SmMgAg2 (mp-867862) 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
K3Cd (mp-983062) 0.0000 0.047 2
K3Sc (mp-973535) 0.0000 0.614 2
Ag3Ge (mp-985283) 0.0000 0.105 2
Li3Zn (mp-976412) 0.0000 0.007 2
PmCd3 (mp-862899) 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 Pt
Final Energy/Atom
-4.8731 eV
Corrected Energy
-19.4922 eV
-19.4922 eV = -19.4922 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)