material

MnTl2H2OF5
ID:

mp-25541
DOI:

10.17188/1200740

Tags: High pressure experimental phase Dithallium catena-pentafluoromanganate(III) hydrate

Material Details

Final Magnetic Moment
-8.000 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
-2.172 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
5.68 g/cm3

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

Decomposes To
Stable
Band Gap
1.320 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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

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3 eV
FWHM: 0 eV

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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) <1 0 0> <0 1 1> 208.5
AlN (mp-661) <1 0 0> <0 1 0> 204.0
AlN (mp-661) <1 0 1> <0 1 0> 272.0
AlN (mp-661) <1 1 0> <0 1 0> 136.0
CeO2 (mp-20194) <1 1 1> <0 1 1> 104.2
GaAs (mp-2534) <1 1 0> <0 1 0> 136.0
GaN (mp-804) <0 0 1> <0 0 1> 316.0
GaN (mp-804) <1 0 1> <1 0 1> 115.9
GaN (mp-804) <1 1 0> <0 1 0> 272.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 272.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 158.0
DyScO3 (mp-31120) <1 0 0> <0 1 0> 136.0
DyScO3 (mp-31120) <1 0 1> <1 0 1> 115.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 316.0
InAs (mp-20305) <1 1 1> <1 0 0> 254.5
ZnSe (mp-1190) <1 1 0> <0 1 0> 136.0
CdS (mp-672) <1 0 0> <0 0 1> 316.0
LiF (mp-1138) <1 1 1> <1 0 1> 115.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 254.5
BN (mp-984) <1 1 1> <0 0 1> 237.0
Ag (mp-124) <1 1 1> <0 0 1> 237.0
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 231.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 254.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 254.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 84.8
TeO2 (mp-2125) <1 1 1> <0 1 0> 204.0
SiC (mp-7631) <0 0 1> <0 1 0> 272.0
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 217.4
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 204.0
SiO2 (mp-6930) <1 1 1> <0 1 0> 204.0
MgO (mp-1265) <1 0 0> <1 1 0> 108.7
MgO (mp-1265) <1 1 0> <0 1 0> 204.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 316.0
C (mp-66) <1 0 0> <1 0 0> 254.5
C (mp-66) <1 1 0> <1 1 0> 108.7
InAs (mp-20305) <1 1 0> <1 1 0> 108.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 316.0
GdScO3 (mp-5690) <1 0 0> <0 1 0> 136.0
GdScO3 (mp-5690) <1 0 1> <1 0 1> 115.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 316.0
PbS (mp-21276) <1 1 0> <0 1 0> 204.0
PbS (mp-21276) <1 1 1> <1 0 0> 254.5
GaP (mp-2490) <1 1 1> <0 1 1> 104.2
InP (mp-20351) <1 1 0> <0 1 0> 204.0
InP (mp-20351) <1 1 1> <1 0 0> 254.5
TbScO3 (mp-31119) <1 0 0> <0 1 0> 136.0
TbScO3 (mp-31119) <1 0 1> <1 0 1> 115.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 316.0
Ni (mp-23) <1 1 1> <1 0 0> 84.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 68.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H8PtO6 (mp-625111) 0.7423 0.070 3
KH8O4F (mp-707068) 0.6818 0.009 4
Mn3F10 (mp-765801) 0.6871 0.075 2
VF4 (mp-765216) 0.7156 0.020 2
Mn2F7 (mp-765269) 0.6465 0.061 2
K2MnH2OF5 (mp-743731) 0.3193 0.000 5
KMnH2OF4 (mp-541666) 0.7022 0.014 5
Te3W2Se4(Cl4O)2 (mp-566902) 0.7468 0.052 5
Rb2MnH2OF5 (mp-25565) 0.2411 0.000 5
K2AlH2OF5 (mp-24608) 0.5865 0.004 5
Rb2FeH2C5(N3O)2 (mp-735584) 0.7225 0.430 6
K2H4PtC6S6(N3O)2 (mp-696056) 0.7359 0.186 7
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: H O F Mn_pv Tl_d
Final Energy/Atom
-4.9023 eV
Corrected Energy
-112.6169 eV
-112.6169 eV = -107.8506 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 71518
  • 71517
Submitted by
User remarks:
  • High pressure experimental phase
  • Dithallium catena-pentafluoromanganate(III) hydrate

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)