material

Fe7Mo6

ID:

mp-569594

DOI:

10.17188/1275169


Tags: Iron molybdenum (7/6)

Material Details

Final Magnetic Moment
0.003 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
0.025 eV

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

Energy Above Hull / Atom
0.025 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
9.61 g/cm3

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

Decomposes To
Fe + Mo
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <0 0 1> 370.5
GaAs (mp-2534) <1 0 0> <0 0 1> 97.5
GaAs (mp-2534) <1 1 0> <0 0 1> 234.0
GaAs (mp-2534) <1 1 1> <0 0 1> 58.5
GaN (mp-804) <0 0 1> <0 0 1> 78.0
GaN (mp-804) <1 0 0> <0 0 1> 253.5
GaN (mp-804) <1 1 1> <0 0 1> 370.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 253.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 312.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 234.0
InAs (mp-20305) <1 1 1> <0 0 1> 253.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 234.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 136.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 253.5
LiF (mp-1138) <1 0 0> <0 0 1> 97.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 175.5
Ag (mp-124) <1 0 0> <0 0 1> 136.5
Ag (mp-124) <1 1 1> <0 0 1> 370.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 234.0
BN (mp-984) <0 0 1> <0 0 1> 136.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 58.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 78.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 78.0
Al (mp-134) <1 1 1> <0 0 1> 253.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 312.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 312.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 331.5
AlN (mp-661) <0 0 1> <0 0 1> 58.5
AlN (mp-661) <1 0 1> <0 0 1> 331.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 370.5
CdTe (mp-406) <1 1 0> <0 0 1> 312.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 351.0
MgO (mp-1265) <1 0 0> <0 0 1> 273.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 195.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 97.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 58.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 97.5
CdS (mp-672) <0 0 1> <0 0 1> 58.5
CdS (mp-672) <1 0 0> <0 0 1> 331.5
CdS (mp-672) <1 0 1> <0 0 1> 234.0
CdS (mp-672) <1 1 1> <0 0 1> 273.0
LiF (mp-1138) <1 1 0> <0 0 1> 97.5
LiF (mp-1138) <1 1 1> <0 0 1> 253.5
Te2W (mp-22693) <0 0 1> <1 0 0> 246.4
TePb (mp-19717) <1 0 0> <0 0 1> 312.0
TePb (mp-19717) <1 1 0> <0 0 1> 312.0
TePb (mp-19717) <1 1 1> <0 0 1> 78.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 78.0
Ag (mp-124) <1 1 0> <0 0 1> 97.5
GaSe (mp-1943) <0 0 1> <0 0 1> 234.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
433 216 144 -2 4 5
216 441 146 -1 1 2
144 146 389 -3 6 1
-2 -1 -3 102 -0 1
4 1 6 -0 102 -2
5 2 1 1 -2 109
Compliance Tensor Sij (10-12Pa-1)
3.2 -1.3 -0.7 0 -0.1 -0.1
-1.3 3.2 -0.7 0 0 0
-0.7 -0.7 3.1 0.1 -0.1 0
0 0 0.1 9.8 0 -0.1
-0.1 0 -0.1 0 9.8 0.2
-0.1 0 0 -0.1 0.2 9.2
Shear Modulus GV
113 GPa
Bulk Modulus KV
253 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
249 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
251 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho8Mg12Zn61 (mp-567204) 0.7455 0.065 3
Na8In6Au11 (mp-607853) 0.6614 0.000 3
Mg32Al36Ag13 (mp-31506) 0.7234 0.035 3
Nb6Co7 (mp-7250) 0.2723 0.005 2
Th6Cd7 (mp-30499) 0.4352 0.009 2
Co7Mo6 (mp-567747) 0.1895 0.015 2
Cs6K7 (mp-569866) 0.1448 0.022 2
Fe7W6 (mp-1473) 0.1342 0.000 2
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
13
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Mo_pv
Final Energy/Atom
-9.5435 eV
Corrected Energy
-124.0652 eV
-124.0652 eV = -124.0652 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 632622
  • 423036
  • 632620
Submitted by
User remarks:
  • Iron molybdenum (7/6)

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)