material

Mg(ReO4)2
ID:

mp-754311
DOI:

10.17188/1289338

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
NM
Formation Energy / Atom
-2.401 eV

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

Energy Above Hull / Atom
0.017 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
4.83 g/cm3

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

Decomposes To
Mg(ReO4)2
Band Gap
3.944 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
P3 [147]
Hall
-P 3
Point Group
3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 205.3
GaN (mp-804) <1 0 0> <1 1 0> 0.003 185.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.003 107.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 88.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.004 107.3
GaN (mp-804) <1 1 0> <1 0 0> 0.005 322.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.005 88.0
C (mp-66) <1 1 1> <0 0 1> 0.008 88.0
BN (mp-984) <0 0 1> <0 0 1> 0.009 88.0
TiO2 (mp-390) <1 1 1> <1 1 1> 0.009 274.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.009 107.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.011 185.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.012 309.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.012 185.9
GaN (mp-804) <0 0 1> <0 0 1> 0.013 117.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.013 62.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 88.0
Mg (mp-153) <1 1 0> <1 0 0> 0.017 322.0
AlN (mp-661) <1 0 0> <1 1 0> 0.017 62.0
C (mp-66) <1 0 0> <0 0 1> 0.017 205.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.017 205.3
SiC (mp-11714) <1 1 0> <1 1 1> 0.019 274.2
Si (mp-149) <1 1 1> <0 0 1> 0.019 205.3
C (mp-48) <0 0 1> <1 0 0> 0.019 178.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 205.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.021 286.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.023 309.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.023 205.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.024 71.6
BN (mp-984) <1 0 0> <1 0 0> 0.027 286.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.027 107.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.030 88.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.031 309.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.031 71.6
Ge (mp-32) <1 0 0> <0 0 1> 0.033 234.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.033 250.4
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.034 250.4
CdS (mp-672) <1 0 1> <1 0 0> 0.035 286.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.035 107.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.036 309.8
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.036 231.3
BN (mp-984) <1 0 1> <1 0 1> 0.036 138.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.037 35.8
BN (mp-984) <1 1 1> <1 1 0> 0.037 309.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.039 185.9
Ge (mp-32) <1 1 0> <1 0 0> 0.040 143.1
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.042 277.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.042 322.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.043 62.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.044 247.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
69 22 9 3 0 0
22 69 9 -3 0 0
9 9 10 0 0 0
3 -3 0 9 0 0
0 0 0 0 9 3
0 0 0 0 3 24
Compliance Tensor Sij (10-12Pa-1)
17.6 -4.4 -11.3 -6.5 0 0
-4.4 17.6 -11.3 6.5 0 0
-11.3 -11.3 118.2 0 0 0
-6.5 6.5 0 117 0 0
0 0 0 0 117 -13
0 0 0 0 -13 43.9
Shear Modulus GV
15 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
4.52
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu(ReO4)2 (mp-754760) 0.3601 0.000 3
Ti(SO4)2 (mp-772410) 0.3533 0.005 3
Zr(MoO4)2 (mp-704604) 0.2950 0.009 3
Er(ReO4)2 (mp-755194) 0.1308 0.019 3
Pr(ReO4)2 (mp-754632) 0.2861 0.000 3
K7Ta(SO4)6 (mp-17455) 0.5513 0.000 4
K7Nb(SO4)6 (mp-17499) 0.5524 0.000 4
ZrP2(HO3)2 (mp-24030) 0.4252 0.000 4
ZrP2(HO3)2 (mp-643013) 0.3462 0.003 4
KV2SbO8 (mp-19496) 0.5109 0.000 4
Cr3O8 (mp-782705) 0.5768 0.115 2
V5O12 (mp-776915) 0.7335 0.032 2
Cr3O8 (mp-557959) 0.4197 0.048 2
CaC2S2(OF)6 (mp-39536) 0.6810 0.176 5
Zr2P3H4NO12 (mp-39770) 0.6155 0.000 5
FeH4S2NO8 (mp-703668) 0.4717 0.000 5
TiMn3Te2(PO4)6 (mp-765557) 0.7022 0.086 5
Mn3VSb2(PO4)6 (mp-764734) 0.6831 0.084 5
Zr12Si2Bi2P16PbO72 (mp-693759) 0.7372 0.009 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: Mg_pv Re_pv O
Final Energy/Atom
-7.8964 eV
Corrected Energy
-92.3565 eV
Uncorrected energy = -86.8605 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Corrected energy = -92.3565 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)