material

Ag2Se

ID:

mp-568936

DOI:

10.17188/1274817


Tags: Naumannite Disilver selenide - LT Disilver(I) selenide - low temperature form

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
-0.071 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
7.90 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
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.002 331.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.005 129.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.010 259.5
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.010 311.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.013 258.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.014 207.9
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.018 129.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.019 324.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.020 324.4
GaN (mp-804) <0 0 1> <0 0 1> 0.021 161.5
Si (mp-149) <1 1 1> <0 1 0> 0.023 104.0
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.024 104.0
Te2W (mp-22693) <0 1 1> <1 1 1> 0.029 289.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.030 355.3
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.033 242.6
GaP (mp-2490) <1 0 0> <0 1 0> 0.033 242.6
Bi2Te3 (mp-34202) <1 0 0> <0 1 0> 0.034 138.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.034 226.1
BN (mp-984) <1 0 1> <0 1 0> 0.034 242.6
GaSe (mp-1943) <1 0 1> <1 0 0> 0.037 274.2
Ag (mp-124) <1 1 1> <0 1 0> 0.040 207.9
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.042 277.2
Cu (mp-30) <1 0 0> <0 1 0> 0.042 277.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.042 144.9
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.043 242.6
SiC (mp-11714) <1 0 0> <1 1 1> 0.043 217.4
GaP (mp-2490) <1 1 1> <0 1 0> 0.046 104.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.050 254.6
LiTaO3 (mp-3666) <1 1 1> <0 0 1> 0.051 129.2
AlN (mp-661) <1 0 0> <1 1 1> 0.053 217.4
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.054 242.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.056 274.2
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.057 259.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.059 226.1
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.061 236.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.063 311.9
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.067 277.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.068 34.7
C (mp-48) <1 0 1> <1 1 1> 0.072 217.4
CsI (mp-614603) <1 1 0> <0 1 0> 0.073 173.3
LaF3 (mp-905) <0 0 1> <1 0 0> 0.073 274.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.074 129.8
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.075 127.3
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.076 104.0
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.077 207.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.077 274.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.077 355.3
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.083 331.6
Au (mp-81) <1 1 1> <0 1 0> 0.084 207.9
BN (mp-984) <0 0 1> <1 1 1> 0.084 217.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 48 55 0 0 0
48 58 55 0 0 0
55 55 76 0 0 0
0 0 0 16 0 0
0 0 0 0 17 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
22.6 -11.3 -8 0 0 0
-11.3 62.2 -37 0 0 0
-8 -37 45.6 0 0 0
0 0 0 64 0 0
0 0 0 0 59.4 0
0 0 0 0 0 84.3
Shear Modulus GV
13 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.40

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
-3.1216 eV
Corrected Energy
-37.4597 eV
-37.4597 eV = -37.4597 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 260148
  • 261822

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)