material

H5CNO2

ID:

mp-555229

DOI:

10.17188/1268696


Tags: Ammonium formate

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
-1.008 eV

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

Energy Above Hull / Atom
0.040 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
1.24 g/cm3

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

Decomposes To
C + H2O + H4CN2O
Band Gap
5.012 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
Pc [7]
Hall
P 2yc
Point Group
m
Crystal System
monoclinic

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]
Ag (mp-124) <1 1 1> <1 0 1> 0.001 239.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 184.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.001 239.9
Au (mp-81) <1 1 1> <1 0 1> 0.002 239.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.002 184.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.003 216.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.003 281.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.003 239.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.004 239.9
NaCl (mp-22862) <1 0 0> <1 1 -1> 0.004 292.6
Te2W (mp-22693) <1 0 0> <0 0 1> 0.004 295.2
Cu (mp-30) <1 1 1> <1 1 1> 0.004 179.6
CdS (mp-672) <0 0 1> <1 1 0> 0.004 168.8
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.004 299.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.004 221.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.005 168.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.005 92.3
C (mp-48) <1 0 0> <1 0 -1> 0.005 231.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.006 221.4
C (mp-66) <1 1 0> <1 0 1> 0.006 144.0
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.006 282.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.007 129.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.007 179.1
Mg (mp-153) <0 0 1> <0 0 1> 0.007 184.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.007 332.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.007 43.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.007 184.5
Mg (mp-153) <1 1 1> <0 0 1> 0.008 239.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.008 184.5
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.008 313.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.009 184.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.009 258.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.009 221.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.009 295.2
Si (mp-149) <1 1 1> <0 0 1> 0.009 258.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.010 258.3
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.010 322.4
Si (mp-149) <1 1 0> <0 0 1> 0.010 295.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 184.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.010 239.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 184.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.012 203.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.013 55.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.013 258.3
Ni (mp-23) <1 1 0> <1 0 -1> 0.013 138.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.014 129.2
Ga2O3 (mp-886) <1 1 0> <1 1 -1> 0.014 292.6
LiF (mp-1138) <1 1 0> <1 1 1> 0.014 119.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 43.4
Ag (mp-124) <1 0 0> <1 0 0> 0.015 86.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 22 16 0 -9 0
22 33 14 0 -8 0
16 14 14 0 -6 0
0 0 0 7 0 -2
-9 -8 -6 0 8 0
0 0 0 -2 0 6
Compliance Tensor Sij (10-12Pa-1)
65.9 -19 -46 0 26.3 0
-19 60 -33.8 0 10.9 0
-46 -33.8 178.5 0 41.3 0
0 0 0 166.4 0 58.7
26.3 10.9 41.3 0 195.3 0
0 0 0 58.7 0 185.2
Shear Modulus GV
6 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
2.97
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: H C N O
Final Energy/Atom
-5.6575 eV
Corrected Energy
-104.6439 eV
-104.6439 eV = -101.8348 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151222

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)