material

Ag2Se

ID:

mp-754954

DOI:

10.17188/1289645


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
-0.065 eV

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

Energy Above Hull / Atom
0.006 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
7.26 g/cm3

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

Decomposes To
Ag2Se
Band Gap
0.138 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
Crystal System
orthorhombic

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]
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.000 182.5
C (mp-48) <1 0 0> <1 0 0> 0.001 57.6
GaP (mp-2490) <1 0 0> <0 1 0> 0.002 182.5
CdTe (mp-406) <1 0 0> <0 1 0> 0.003 218.9
GaAs (mp-2534) <1 1 0> <0 1 0> 0.004 328.4
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.005 328.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.005 73.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.005 218.9
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.006 291.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 272.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.007 172.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.008 272.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.009 109.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.010 272.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.011 272.8
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.011 230.5
Ge (mp-32) <1 1 0> <0 1 0> 0.011 328.4
CdS (mp-672) <1 0 1> <1 0 0> 0.012 230.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.012 69.2
Te2W (mp-22693) <0 1 0> <1 1 0> 0.013 272.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.014 152.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.014 172.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.014 134.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.015 172.8
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.016 182.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.017 272.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.019 276.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.019 103.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.021 218.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.022 276.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.022 230.5
CdS (mp-672) <1 0 0> <1 1 1> 0.027 229.4
LiF (mp-1138) <1 1 0> <0 1 0> 0.027 328.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 172.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.028 172.9
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.029 201.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.030 230.5
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.033 305.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.034 109.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.036 115.2
BN (mp-984) <1 1 0> <1 1 0> 0.037 68.2
AlN (mp-661) <0 0 1> <0 0 1> 0.039 276.7
C (mp-48) <1 0 1> <0 0 1> 0.040 242.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.041 242.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.041 204.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.042 172.8
BN (mp-984) <0 0 1> <1 0 1> 0.042 201.6
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.044 328.4
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.044 268.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.048 276.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 12 36 0 0 0
12 17 22 0 0 0
36 22 78 0 0 0
0 0 0 9 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
35.4 -7.1 -14.5 0 0 0
-7.1 96.5 -23.5 0 0 0
-14.5 -23.5 26.1 0 0 0
0 0 0 114.6 0 0
0 0 0 0 59 0
0 0 0 0 0 59.9
Shear Modulus GV
13 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
2.75
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.02002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00753 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.11004
Piezoelectric Modulus ‖eijmax
0.02358 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
12
U Values
--
Pseudopotentials
VASP PAW: Ag Se
Final Energy/Atom
-3.1159 eV
Corrected Energy
-37.3906 eV
-37.3906 eV = -37.3906 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)