material

CsAgSe4

ID:

mp-18105

DOI:

10.17188/1192905


Tags: Cesium phyllo-tetraselenoargentate

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
-0.410 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
4.54 g/cm3

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

Decomposes To
Stable
Band Gap
1.311 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaN (mp-804) <1 0 1> <0 1 0> 0.001 171.4
Au (mp-81) <1 0 0> <0 0 1> 0.012 281.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 337.5
Mg (mp-153) <1 0 1> <0 1 0> 0.015 171.4
C (mp-66) <1 0 0> <0 1 0> 0.026 257.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.027 137.3
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.031 257.1
BN (mp-984) <0 0 1> <0 0 1> 0.035 281.2
C (mp-48) <0 0 1> <0 0 1> 0.038 168.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.048 56.2
CdS (mp-672) <0 0 1> <0 0 1> 0.048 281.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.048 137.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.053 337.5
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.062 281.2
Ag (mp-124) <1 0 0> <0 1 1> 0.062 102.5
GaN (mp-804) <1 1 1> <0 0 1> 0.065 337.5
AlN (mp-661) <1 0 0> <0 0 1> 0.069 112.5
Ag (mp-124) <1 1 0> <0 0 1> 0.072 168.7
C (mp-66) <1 1 0> <0 1 0> 0.073 257.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.079 281.2
Cu (mp-30) <1 1 0> <0 1 1> 0.082 205.0
Au (mp-81) <1 1 0> <0 0 1> 0.083 168.7
PbS (mp-21276) <1 1 0> <0 1 1> 0.085 102.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.085 337.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.086 281.2
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.087 337.5
InP (mp-20351) <1 1 0> <0 1 1> 0.092 102.5
WS2 (mp-224) <1 1 0> <1 1 0> 0.098 161.9
MgO (mp-1265) <1 1 0> <0 1 1> 0.098 102.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.102 281.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.105 281.2
AlN (mp-661) <1 0 1> <0 0 1> 0.111 337.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.117 225.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.126 337.5
TiO2 (mp-390) <1 0 0> <1 0 1> 0.131 148.4
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.138 205.0
TePb (mp-19717) <1 1 1> <1 0 1> 0.146 148.4
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.154 257.1
Al (mp-134) <1 1 0> <0 1 1> 0.163 205.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.168 168.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.170 281.2
InP (mp-20351) <1 0 0> <0 1 0> 0.172 171.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.176 257.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.178 281.2
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.183 85.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.184 281.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.191 225.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.195 205.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.201 281.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.201 281.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 5 3 0 0 0
5 16 4 0 0 0
3 4 31 0 0 0
0 0 0 5 0 0
0 0 0 0 6 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
95.1 -25.9 -5.4 0 0 0
-25.9 73.7 -8.2 0 0 0
-5.4 -8.2 34 0 0 0
0 0 0 187.3 0 0
0 0 0 0 163.6 0
0 0 0 0 0 312.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
1.09
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Se Ag Cs_sv
Final Energy/Atom
-3.3506 eV
Corrected Energy
-80.4139 eV
-80.4139 eV = -80.4139 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 87464

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)