material

TlHCO2

ID:

mp-558579

DOI:

10.17188/1270403


Tags: High pressure experimental phase Thallium formate

Material Details

Final Magnetic Moment
-0.002 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
-1.221 eV

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

Energy Above Hull / Atom
0.100 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
4.74 g/cm3

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

Decomposes To
H2O + Tl2CO3 + C
Band Gap
3.501 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

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]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 230.3
GaTe (mp-542812) <0 0 1> <0 1 0> 146.9
ZnTe (mp-2176) <1 1 0> <1 0 1> 216.3
InAs (mp-20305) <1 1 0> <1 0 1> 216.3
C (mp-66) <1 1 0> <1 0 1> 72.1
CdS (mp-672) <1 1 1> <0 0 1> 260.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> 226.7
SiC (mp-11714) <1 1 0> <1 0 1> 216.3
TiO2 (mp-2657) <1 1 1> <0 1 1> 261.6
TiO2 (mp-390) <0 0 1> <1 1 0> 302.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 216.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 230.3
C (mp-48) <0 0 1> <1 1 0> 302.3
Al (mp-134) <1 0 0> <1 1 0> 226.7
ZnSe (mp-1190) <1 1 1> <1 1 0> 226.7
TeO2 (mp-2125) <1 1 0> <0 1 0> 97.9
LiF (mp-1138) <1 0 0> <0 0 1> 347.1
ZnO (mp-2133) <1 0 1> <0 0 1> 260.3
NaCl (mp-22862) <1 1 1> <1 1 0> 226.7
CdSe (mp-2691) <1 1 0> <1 0 1> 216.3
SiC (mp-11714) <0 0 1> <1 1 1> 174.3
SiC (mp-7631) <0 0 1> <1 1 1> 174.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 226.7
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 302.3
GaAs (mp-2534) <1 1 1> <1 1 0> 226.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 216.9
GaSb (mp-1156) <1 1 0> <1 0 1> 216.3
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 342.7
CdS (mp-672) <1 0 1> <1 1 0> 226.7
MgO (mp-1265) <1 0 0> <0 1 0> 146.9
MgO (mp-1265) <1 1 0> <0 0 1> 130.2
CdWO4 (mp-19387) <0 1 0> <1 1 1> 261.4
PbSe (mp-2201) <1 1 0> <1 0 1> 216.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 302.3
Ge (mp-32) <1 1 1> <1 1 0> 226.7
WS2 (mp-224) <1 0 0> <1 0 0> 230.3
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 302.3
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 302.3
SiC (mp-11714) <1 0 0> <1 0 1> 216.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 43.4
AlN (mp-661) <1 1 0> <1 0 1> 216.3
GaN (mp-804) <0 0 1> <0 0 1> 303.7
WS2 (mp-224) <0 0 1> <0 0 1> 303.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 303.7
MgF2 (mp-1249) <1 0 1> <1 1 1> 261.4
GdScO3 (mp-5690) <1 1 0> <0 1 0> 195.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 260.3
TePb (mp-19717) <1 1 0> <1 1 0> 302.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 173.5
Cu (mp-30) <1 0 0> <0 0 1> 130.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 4 1 0 0 0
4 13 9 0 0 0
1 9 12 0 0 0
0 0 0 9 0 0
0 0 0 0 2 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
56 -29.9 17.9 0 0 0
-29.9 182.6 -142.2 0 0 0
17.9 -142.2 196.9 0 0 0
0 0 0 109.7 0 0
0 0 0 0 510.1 0
0 0 0 0 0 258.7
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
3.36
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H4C7O (mp-30184) 0.6350 0.207 3
Tl2CO3 (mp-543045) 0.6364 0.000 3
Pb2CO4 (mp-505702) 0.6457 0.000 3
Ag2CO3 (mp-560717) 0.6567 0.027 3
Tl3BO3 (mp-4584) 0.6540 0.000 3
Hg4HN3O10 (mp-722980) 0.6373 0.000 4
H6CSN4 (mp-24235) 0.6512 0.154 4
AgTeNO5 (mp-559562) 0.6152 0.005 4
K2LiBO3 (mp-557632) 0.6299 0.000 4
TlHCO2 (mp-557687) 0.1823 0.100 4
SbH6CN3F4 (mp-722866) 0.7461 0.000 5
ZnH12C2(N3Cl2)2 (mp-707960) 0.7433 0.000 5
RbTeNO3F4 (mp-669474) 0.6974 0.010 5
NiH4C2(S2N)2 (mp-600159) 0.6344 0.078 5
SbH3CS2N (mp-698424) 0.7162 0.531 5
CuH4C2S2N2Cl (mp-721604) 0.7032 0.113 6
CuH4C2NCl3O (mp-698396) 0.6874 0.549 6
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: Tl_d H C O
Final Energy/Atom
-5.8804 eV
Corrected Energy
-123.2253 eV
-123.2253 eV = -117.6070 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 151295
Submitted by
User remarks:
  • High pressure experimental phase
  • Thallium formate

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)