material

AlCuSe2

ID:

mp-8016

DOI:

10.17188/1307902


Tags: Copper(I) aluminium selenide Aluminium copper(I) selenide

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
Unknown
Formation Energy / Atom
-0.627 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
4.65 g/cm3

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

Decomposes To
Stable
Band Gap
0.892 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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]
C (mp-66) <1 0 0> <0 0 1> 0.005 63.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.012 63.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.014 159.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.017 31.8
InP (mp-20351) <1 0 0> <1 1 1> 0.024 283.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.031 159.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.032 63.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.034 63.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.038 188.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.038 159.2
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.039 88.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.041 62.9
ZnO (mp-2133) <1 1 0> <1 0 1> 0.048 211.4
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.051 283.3
Mg (mp-153) <1 0 0> <1 0 0> 0.055 251.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.062 222.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.064 159.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.065 88.9
Ag (mp-124) <1 1 0> <1 1 0> 0.065 266.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.074 266.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.076 159.2
C (mp-48) <0 0 1> <1 0 1> 0.077 211.4
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.082 283.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.097 283.3
CdS (mp-672) <1 0 0> <0 0 1> 0.106 318.4
Al (mp-134) <1 1 1> <0 0 1> 0.108 222.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.113 251.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.122 286.6
Au (mp-81) <1 0 0> <0 0 1> 0.124 159.2
Au (mp-81) <1 1 0> <1 1 0> 0.126 266.8
LaF3 (mp-905) <1 1 0> <1 0 1> 0.138 281.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.141 31.8
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.144 70.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.148 31.8
AlN (mp-661) <0 0 1> <1 0 0> 0.154 314.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.159 88.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.169 283.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.169 159.2
GaN (mp-804) <1 0 0> <1 0 0> 0.176 251.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.177 283.3
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.178 94.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.178 283.3
BN (mp-984) <1 0 1> <1 1 0> 0.179 177.8
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.180 70.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.181 159.2
C (mp-48) <1 0 1> <0 0 1> 0.186 254.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.193 62.9
BN (mp-984) <0 0 1> <0 0 1> 0.194 191.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.195 62.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.195 88.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 49 52 0 0 0
49 86 52 0 0 0
52 52 88 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
20.2 -6.6 -8 0 0 0
-6.6 20.2 -8 0 0 0
-8 -8 20.8 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 26.2
Shear Modulus GV
30 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.04272 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.04272 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.04074
Piezoelectric Modulus ‖eijmax
0.02428 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv Se
Final Energy/Atom
-4.3339 eV
Corrected Energy
-34.6710 eV
-34.6710 eV = -34.6710 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.66 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.66 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.36 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.36 eV
derivative discontinuity
functional
GLLB-SC
0.70 eV

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ICSD IDs
  • 658919
  • 603784
  • 600586
  • 165740
  • 600240
  • 603539
  • 607094
  • 607096
  • 607098
  • 603516
  • 28734

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)