material

Al3Cu

ID:

mp-985825

DOI:

10.17188/1316753


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
-0.093 eV

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

Energy Above Hull / Atom
0.040 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
3.99 g/cm3

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

Decomposes To
Al2Cu + Al
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Mg (mp-153) <1 0 1> <1 1 1> 0.001 94.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 195.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.008 304.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.014 226.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.019 304.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.021 39.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.025 31.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.031 335.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.032 274.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.041 39.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.042 236.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.042 258.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.052 117.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.062 39.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.067 215.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.067 156.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.075 258.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.080 39.0
GaAs (mp-2534) <1 1 1> <1 0 1> 0.084 114.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.085 210.7
GaSe (mp-1943) <1 0 0> <1 1 0> 0.086 274.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.086 226.3
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.087 114.5
CdS (mp-672) <1 1 0> <0 0 1> 0.087 249.7
CdS (mp-672) <1 0 1> <0 0 1> 0.090 195.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.093 62.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.094 62.4
Ge (mp-32) <1 1 1> <1 0 1> 0.095 114.5
GaN (mp-804) <1 0 0> <0 0 1> 0.095 187.2
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.100 257.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.101 241.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.107 279.8
GaN (mp-804) <1 0 1> <1 1 1> 0.113 94.3
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.113 157.1
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.114 220.0
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.114 274.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.120 288.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.120 78.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.123 78.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.127 215.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.128 140.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.146 195.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.153 60.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.155 39.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.156 195.1
Mg (mp-153) <0 0 1> <0 0 1> 0.157 62.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.166 236.8
GaTe (mp-542812) <0 0 1> <1 0 1> 0.172 297.6
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.174 215.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.176 279.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 71 41 0 0 0
71 168 41 0 0 0
41 41 201 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.9 -0.9 0 0 0
-2.9 7.4 -0.9 0 0 0
-0.9 -0.9 5.3 0 0 0
0 0 0 23.9 0 0
0 0 0 0 23.9 0
0 0 0 0 0 25.6
Shear Modulus GV
50 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-3.9284 eV
Corrected Energy
-15.7136 eV
-15.7136 eV = -15.7136 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • MP user submission

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)