material

Zr2CuOs

ID:

mp-864897

DOI:

10.17188/1310209


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
-0.343 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
10.21 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]
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 183.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 224.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 172.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 244.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 244.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.002 305.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.003 43.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 61.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.003 74.8
Ag (mp-124) <1 0 0> <1 0 0> 0.004 86.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.004 43.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 74.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.007 74.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 183.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.013 345.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 216.0
C (mp-48) <0 0 1> <1 1 1> 0.018 299.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.019 302.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.022 345.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.028 345.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.032 345.5
C (mp-66) <1 0 0> <1 0 0> 0.033 216.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.040 216.0
Au (mp-81) <1 0 0> <1 0 0> 0.048 86.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.049 305.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.049 224.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.049 299.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.050 299.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.050 299.2
Al (mp-134) <1 1 0> <1 1 0> 0.052 183.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.052 345.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.084 302.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.094 345.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.098 61.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.112 183.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.112 299.2
AlN (mp-661) <0 0 1> <1 1 0> 0.112 305.4
AlN (mp-661) <1 1 0> <1 1 0> 0.115 244.3
BN (mp-984) <0 0 1> <1 1 0> 0.151 244.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.152 345.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.154 122.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.154 302.3
C (mp-66) <1 1 0> <1 0 0> 0.164 345.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.169 216.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.169 183.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.170 216.0
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.179 305.4
BN (mp-984) <1 0 1> <1 1 1> 0.202 224.4
Si (mp-149) <1 1 1> <1 0 0> 0.221 259.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.221 259.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 147 147 0 0 -0
147 201 147 -0 0 -0
147 147 201 -0 -0 0
0 -0 -0 65 0 0
0 0 -0 0 65 0
-0 -0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
12.9 -5.4 -5.4 0 0 0
-5.4 12.9 -5.4 0 0 0
-5.4 -5.4 12.9 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Ga3Au (mp-983412) 0.0000 0.149 2
SmCd3 (mp-867158) 0.0000 0.006 2
Li3Pr (mp-976321) 0.0000 0.190 2
Na3Bi (mp-977189) 0.0000 0.014 2
Yb3Li (mp-980190) 0.0000 0.087 2
Be2CoIr (mp-867274) 0.0000 0.000 3
LiHfPt2 (mp-867834) 0.0000 0.000 3
TaFeRu2 (mp-867216) 0.0000 0.000 3
SrAcZn2 (mp-978929) 0.0000 0.000 3
Mg2PdAu (mp-864972) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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: Zr_sv Cu_pv Os_pv
Final Energy/Atom
-8.4461 eV
Corrected Energy
-33.7844 eV
-33.7844 eV = -33.7844 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)