material

AgB(CN)4

ID:

mp-10413

DOI:

10.17188/1187099


Tags: High pressure experimental phase Silver tetracyanoborate

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
0.137 eV

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

Energy Above Hull / Atom
0.432 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
1.91 g/cm3

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

Decomposes To
BN + Ag + N2 + C
Band Gap
4.276 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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 174.2
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 232.3
AlN (mp-661) <0 0 1> <1 1 0> 237.1
AlN (mp-661) <1 0 1> <1 0 0> 201.1
AlN (mp-661) <1 1 0> <1 0 0> 301.7
AlN (mp-661) <1 1 1> <1 1 0> 189.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 268.2
GaAs (mp-2534) <1 0 0> <1 0 0> 33.5
GaAs (mp-2534) <1 1 0> <1 1 0> 47.4
GaAs (mp-2534) <1 1 1> <1 1 1> 58.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 167.6
GaN (mp-804) <0 0 1> <1 0 0> 335.2
GaN (mp-804) <1 0 0> <1 1 0> 331.9
GaN (mp-804) <1 0 1> <1 0 0> 201.1
GaN (mp-804) <1 1 1> <1 0 0> 268.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 142.2
KCl (mp-23193) <1 0 0> <1 0 0> 167.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 94.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 134.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 47.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 167.6
DyScO3 (mp-31120) <1 1 0> <1 1 0> 189.6
InAs (mp-20305) <1 0 0> <1 0 0> 301.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 33.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 47.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 58.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 33.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 47.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 167.6
CdS (mp-672) <0 0 1> <1 0 0> 301.7
CdS (mp-672) <1 0 0> <1 0 0> 167.6
CdS (mp-672) <1 0 1> <1 1 1> 232.3
CdS (mp-672) <1 1 0> <1 1 1> 290.3
CdS (mp-672) <1 1 1> <1 0 0> 268.2
LiF (mp-1138) <1 0 0> <1 0 0> 33.5
LiF (mp-1138) <1 1 0> <1 1 0> 47.4
LiF (mp-1138) <1 1 1> <1 0 0> 234.7
Te2W (mp-22693) <0 1 1> <1 1 0> 284.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 268.2
TePb (mp-19717) <1 0 0> <1 0 0> 167.6
TePb (mp-19717) <1 1 0> <1 1 0> 189.6
TePb (mp-19717) <1 1 1> <1 1 1> 232.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 174.2
Ag (mp-124) <1 0 0> <1 0 0> 33.5
Ag (mp-124) <1 1 0> <1 1 0> 47.4
Ag (mp-124) <1 1 1> <1 0 0> 234.7
GaSe (mp-1943) <0 0 1> <1 1 0> 189.6
BN (mp-984) <0 0 1> <1 1 0> 189.6
BN (mp-984) <1 0 0> <1 0 0> 100.6
BN (mp-984) <1 0 1> <1 0 0> 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 32 32 0 0 0
32 35 32 0 0 0
32 32 35 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
230.1 -110.0 -110.0 0 0 0
-110.0 230.1 -110.0 0 0 0
-110.0 -110.0 230.1 0 0 0
0 0 0 132.6 0 0
0 0 0 0 132.6 0
0 0 0 0 0 132.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
3.99
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be(CN)2 (mp-35687) 0.3358 0.226 3
Cd(CN)2 (mp-4077) 0.3699 0.282 3
Zn(CN)2 (mp-5245) 0.3261 0.257 3
Mg(CN)2 (mp-36940) 0.3303 0.404 3
Mg2ZnN2 (mp-1029265) 0.3467 1.950 3
LiB(CN)4 (mp-13590) 0.1163 0.336 4
NaB(CN)4 (mp-571433) 0.1224 0.373 4
CuB(CN)4 (mp-13589) 0.1835 0.354 4
LiCo(CO)4 (mp-18939) 0.2339 0.396 4
CoAu2(CN)4 (mp-570037) 0.5292 0.261 4
SiO2 (mp-7087) 0.6939 0.012 2
CrN2 (mp-1014373) 0.7028 0.305 2
CrN2 (mp-1015780) 0.6964 0.311 2
CeSe2 (mp-1080249) 0.7029 0.552 2
CrN2 (mp-1097738) 0.6811 0.319 2
ZnCdC4(SeN)4 (mp-542942) 0.7384 0.237 5
CoHgC4(SeN)4 (mp-12422) 0.6984 0.297 5
C (mp-1095534) 0.7191 1.120 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: B C N Ag
Final Energy/Atom
-7.6845 eV
Corrected Energy
-76.8448 eV
-76.8448 eV = -76.8448 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 411179
Submitted by
User remarks:
  • High pressure experimental phase
  • Silver tetracyanoborate

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)