material

MoF3

ID:

mp-554201

DOI:

10.17188/1267793

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.

Tags: Molybdenum(III) fluoride

Material Details

Final Magnetic Moment
3.000 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
-2.848 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
3.43 g/cm3

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

Decomposes To
MoF3
Band Gap
2.958 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 88.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 274.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.003 91.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.003 149.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 88.2
BN (mp-984) <0 0 1> <1 1 1> 0.005 213.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 122.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.008 88.2
Te2W (mp-22693) <1 1 0> <1 1 0> 0.013 224.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.016 224.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.020 158.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.020 213.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.021 317.4
InP (mp-20351) <1 1 0> <1 1 0> 0.022 49.9
InP (mp-20351) <1 0 0> <1 0 0> 0.027 35.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.028 158.7
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.030 199.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.040 229.3
AlN (mp-661) <1 1 1> <1 1 0> 0.040 199.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.045 264.5
Ni (mp-23) <1 0 0> <1 0 0> 0.048 158.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.050 229.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.058 224.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.065 224.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.066 224.5
Cu (mp-30) <1 1 1> <1 1 1> 0.070 91.6
CdS (mp-672) <1 0 1> <1 0 0> 0.075 194.0
Cu (mp-30) <1 1 0> <1 1 0> 0.076 74.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.096 317.4
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.099 213.8
Au (mp-81) <1 1 1> <1 1 1> 0.099 30.5
Au (mp-81) <1 1 0> <1 1 0> 0.108 24.9
CdS (mp-672) <0 0 1> <1 0 0> 0.109 123.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.110 213.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.117 224.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.124 49.9
C (mp-48) <1 0 1> <1 1 0> 0.130 324.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.136 88.2
Au (mp-81) <1 0 0> <1 0 0> 0.136 17.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.145 70.5
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.150 274.3
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.152 224.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.171 213.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.174 122.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.174 229.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.179 199.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.182 174.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.186 174.6
Ag (mp-124) <1 1 1> <1 1 1> 0.188 30.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.189 199.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 12 12 0 0 0
12 251 12 0 0 0
12 12 251 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
4 -0.2 -0.2 0 0 0
-0.2 4 -0.2 0 0 0
-0.2 -0.2 4 0 0 0
0 0 0 89.7 0 0
0 0 0 0 89.7 0
0 0 0 0 0 89.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
10.59
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
10
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Mo_pv F
Final Energy/Atom
-5.7464 eV
Corrected Energy
-26.5167 eV
-26.5167 eV = -22.9857 eV (uncorrected energy) - 3.5310 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30612

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)