material

MnF2

ID:

mp-560902

DOI:

10.17188/1271721


Tags: Unnamed_Rutile Manganese fluoride

Material Details

Final Magnetic Moment
10.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.987 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
2.874 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 123.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 197.5
Ni (mp-23) <1 0 0> <0 0 1> 0.004 24.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.004 353.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 123.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.011 59.6
CdS (mp-672) <1 0 1> <1 0 1> 0.013 327.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.015 222.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.017 89.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 216.7
InP (mp-20351) <1 0 0> <1 0 1> 0.025 178.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.026 166.7
PbS (mp-21276) <1 0 0> <1 0 1> 0.026 178.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.031 123.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.033 222.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.034 123.5
C (mp-48) <1 0 0> <1 0 0> 0.039 116.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.039 259.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.041 250.0
NaCl (mp-22862) <1 1 1> <1 1 0> 0.044 282.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.044 172.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.045 50.0
Te2W (mp-22693) <0 1 1> <1 1 0> 0.047 117.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.052 216.7
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.056 282.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.060 259.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.065 66.7
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.072 208.5
CdS (mp-672) <0 0 1> <1 1 0> 0.072 212.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.073 216.7
Au (mp-81) <1 1 0> <1 0 1> 0.075 149.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.076 188.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.076 123.5
InP (mp-20351) <1 1 0> <1 0 1> 0.078 149.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.079 133.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.079 188.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.081 150.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.081 150.0
Mg (mp-153) <0 0 1> <1 0 0> 0.081 150.0
Au (mp-81) <1 0 0> <1 0 1> 0.081 208.5
PbS (mp-21276) <1 1 1> <1 0 0> 0.085 250.0
GaAs (mp-2534) <1 1 1> <1 1 0> 0.086 282.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.086 259.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.088 222.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.089 116.7
Ag (mp-124) <1 0 0> <1 0 1> 0.089 208.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.089 116.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.092 133.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.092 188.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.092 321.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 67 67 0 0 0
67 99 77 0 0 0
67 77 99 0 0 0
0 0 0 68 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
9.4 -3.6 -3.6 0 0 0
-3.6 26.9 -18.4 0 0 0
-3.6 -18.4 26.9 0 0 0
0 0 0 14.8 0 0
0 0 0 0 34.8 0
0 0 0 0 0 34.8
Shear Modulus GV
35 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
2.05
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.42 0.00 0.00
-0.00 2.32 -0.00
0.00 0.00 2.32
Dielectric Tensor εij (total)
6.44 0.00 0.00
0.00 7.46 0.01
0.00 0.01 7.46
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.35
Polycrystalline dielectric constant εpoly
(total)
7.12
Refractive Index n
1.53
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv F
Final Energy/Atom
-6.4272 eV
Corrected Energy
-41.9247 eV
-41.9247 eV = -38.5630 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68736
  • 68737
  • 68738
  • 68739
  • 68740
  • 41248
  • 63654
  • 31284
  • 14142
  • 200640
  • 200641
  • 200642
  • 34373
  • 9165
  • 63568
  • 63569
  • 53985
  • 26602
  • 71024
  • 71025
  • 71026
  • 71027
  • 68735

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)