material

Mn(ReO4)2

ID:

mp-31907

DOI:

10.17188/1205969


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
AFM
Formation Energy / Atom
-2.220 eV

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

Energy Above Hull / Atom
0.001 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
4.56 g/cm3

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

Decomposes To
Mn(ReO4)2
Band Gap
3.083 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
P3m1 [164]
Hall
-P 3 2"
Point Group
2/m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

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

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 0> <1 1 1> 0.002 204.2
ZnO (mp-2133) <1 1 0> <1 0 1> 0.002 90.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 28.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.004 181.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.004 71.7
PbS (mp-21276) <1 1 0> <1 1 1> 0.004 204.2
BN (mp-984) <0 0 1> <0 0 1> 0.004 195.9
C (mp-48) <0 0 1> <0 0 1> 0.005 83.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.005 358.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.006 195.9
Au (mp-81) <1 1 1> <0 0 1> 0.006 363.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 28.0
Fe3O4 (mp-19306) <1 1 0> <1 1 1> 0.007 204.2
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.008 318.2
NaCl (mp-22862) <1 1 0> <1 1 1> 0.009 136.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 250.8
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.009 272.3
Au (mp-81) <1 1 0> <1 1 1> 0.011 272.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.012 286.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.013 358.3
Cu (mp-30) <1 0 0> <1 0 0> 0.014 250.8
Ni (mp-23) <1 0 0> <0 0 1> 0.016 195.9
Al (mp-134) <1 1 1> <0 0 1> 0.019 28.0
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.020 272.3
Ag (mp-124) <1 1 1> <0 0 1> 0.023 363.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.024 310.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.025 310.3
CdSe (mp-2691) <1 0 0> <1 1 0> 0.026 310.3
Ag (mp-124) <1 1 0> <1 1 1> 0.026 272.3
C (mp-48) <1 0 0> <1 1 0> 0.029 248.2
GaSb (mp-1156) <1 0 0> <1 1 0> 0.029 310.3
CdS (mp-672) <1 0 0> <1 0 0> 0.031 322.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.031 248.2
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.032 227.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.033 107.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.033 136.4
PbSe (mp-2201) <1 0 0> <1 1 0> 0.034 310.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.036 179.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.036 195.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.039 111.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.041 181.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.042 195.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.043 111.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.043 223.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.044 310.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.044 363.7
AlN (mp-661) <0 0 1> <0 0 1> 0.045 111.9
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.046 179.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.047 107.5
Ni (mp-23) <1 1 1> <0 0 1> 0.048 83.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 20 13 3 0 0
20 58 13 -3 0 0
13 13 17 0 0 0
3 -3 0 8 0 0
0 0 0 0 8 3
0 0 0 0 3 19
Compliance Tensor Sij (10-12Pa-1)
22.8 -5.8 -12.8 -11.5 0 0
-5.8 22.8 -12.8 11.5 0 0
-12.8 -12.8 79.4 0 0 0
-11.5 11.5 0 141 0 0
0 0 0 0 141 -23
0 0 0 0 -23 57.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
2.41
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(ReO4)2 (mp-627380) 0.2037 0.000 3
Co(ReO4)2 (mp-31516) 0.1436 0.000 3
Re2NiO8 (mp-32311) 0.1891 0.000 3
Zr(MoO4)2 (mp-510456) 0.1345 0.000 3
Zn(ReO4)2 (mp-10326) 0.1851 0.000 3
ZrP2(HO3)2 (mp-24030) 0.4400 0.000 4
ZnB2(CN)8 (mp-569303) 0.5684 0.434 4
ZrP2(HO3)2 (mp-643013) 0.5232 0.003 4
HgB2(CN)8 (mp-567699) 0.5730 0.511 4
KV2SbO8 (mp-19496) 0.5737 0.000 4
Cr3O8 (mp-557959) 0.5062 0.048 2
FeH4S2NO8 (mp-703668) 0.6547 0.000 5
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Re_pv O
Final Energy/Atom
-8.2503 eV
Corrected Energy
-391.6680 eV
Uncorrected energy = -363.0120 eV Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV Corrected energy = -391.6680 eV

Detailed input parameters and outputs for all calculations


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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)