material

MnF3
ID:

mp-764949
DOI:

10.17188/1295476

Material Details

Final Magnetic Moment
3.998 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
-2.786 eV

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

Energy Above Hull / Atom
0.006 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
3.18 g/cm3

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

Decomposes To
MnF3
Band Gap
0.338 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-390) <1 1 0> <0 0 1> 0.004 105.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.005 121.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.011 147.2
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.013 43.6
BN (mp-984) <0 0 1> <0 0 1> 0.014 147.2
SiC (mp-11714) <1 1 1> <1 0 1> 0.015 110.6
BN (mp-984) <1 1 1> <0 0 1> 0.029 168.2
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.033 239.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.035 231.3
C (mp-48) <1 1 0> <0 0 1> 0.036 168.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.037 105.1
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.038 305.0
CdS (mp-672) <1 1 0> <1 0 1> 0.038 147.5
CaCO3 (mp-3953) <1 1 0> <0 1 1> 0.040 151.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.041 256.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.042 30.3
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.043 60.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.043 168.2
InAs (mp-20305) <1 0 0> <0 1 1> 0.044 151.4
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.045 130.7
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.045 272.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.047 42.1
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.047 261.1
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.048 331.8
Ni (mp-23) <1 1 0> <0 0 1> 0.049 189.2
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.049 305.0
InAs (mp-20305) <1 1 1> <1 0 1> 0.049 331.8
Si (mp-149) <1 1 0> <0 0 1> 0.054 42.1
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.055 151.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.056 42.1
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.057 130.7
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.059 211.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.063 168.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.065 84.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.068 186.5
SiC (mp-11714) <1 1 0> <1 0 1> 0.071 110.6
NaCl (mp-22862) <1 1 0> <1 0 0> 0.074 90.8
SiC (mp-11714) <1 0 1> <1 0 1> 0.080 294.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.081 42.1
CdS (mp-672) <0 0 1> <1 1 1> 0.082 256.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.082 196.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.084 258.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.085 121.1
GaTe (mp-542812) <1 0 0> <1 0 1> 0.085 221.2
TiO2 (mp-390) <1 1 1> <1 0 1> 0.087 110.6
SiC (mp-8062) <1 0 0> <0 1 1> 0.088 151.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.088 258.1
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.088 231.3
BN (mp-984) <1 1 0> <0 0 1> 0.089 168.2
GaP (mp-2490) <1 1 1> <0 1 1> 0.090 211.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
48 24 18 0 0 0
24 72 22 0 0 0
18 22 234 0 0 0
0 0 0 20 0 0
0 0 0 0 19 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
25.3 -8.1 -1.2 0 0 0
-8.1 16.8 -0.9 0 0 0
-1.2 -0.9 4.4 0 0 0
0 0 0 49.5 0 0
0 0 0 0 51.8 0
0 0 0 0 0 12.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
3.67
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.58 -0.00 -0.00
-0.00 3.41 -0.00
-0.00 -0.00 3.50
Dielectric Tensor εij (total)
7.29 -0.00 -0.00
-0.00 7.05 -0.00
-0.00 -0.00 6.50
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.50
Polycrystalline dielectric constant εpoly
(total)
6.95
Refractive Index n
1.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoWO6 (mvc-5693) 0.5457 0.021 3
Nb20(O13F7)3 (mp-685445) 0.5358 0.074 3
WO2F (mp-767101) 0.4827 0.053 3
NbO2F (mp-756632) 0.4785 0.047 3
ZrCuF6 (mp-560865) 0.5146 2.580 3
CoAg3(CN)6 (mp-6573) 0.6771 0.236 4
FeAg3(CN)6 (mp-568663) 0.5887 0.307 4
WO3 (mp-619461) 0.4454 0.001 2
WO3 (mp-705411) 0.4532 0.004 2
WO3 (mp-18773) 0.3856 0.000 2
WO3 (mp-32777) 0.4297 0.005 2
WO3 (mp-19033) 0.4209 0.001 2
Cs2LiCr(CN)6 (mp-540847) 0.7432 0.182 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 F
Final Energy/Atom
-5.7215 eV
Corrected Energy
-51.8797 eV
Uncorrected energy = -45.7717 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV Corrected energy = -51.8797 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)