material

Fe(BMo)2

ID:

mp-20278

DOI:

10.17188/1195408

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. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Iron molybdenum boride (1/2/2)

Material Details

Final Magnetic Moment
-0.002 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
0.557 eV

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

Energy Above Hull / Atom
0.951 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
7.76 g/cm3

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

Decomposes To
BMo + Fe
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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Ga2O3 (mp-886) <1 0 -1> <1 0 1> -12.878 268.2
C (mp-66) <1 1 0> <1 1 1> -6.925 144.6
Te2Mo (mp-602) <1 0 1> <1 0 1> -6.439 223.5
TiO2 (mp-2657) <1 1 0> <1 0 1> -6.088 134.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> -5.150 134.1
PbSe (mp-2201) <1 1 0> <1 0 1> -4.969 223.5
BaF2 (mp-1029) <1 1 0> <1 0 1> -4.963 223.5
GaSb (mp-1156) <1 1 0> <1 0 1> -4.933 223.5
CdSe (mp-2691) <1 1 0> <1 0 1> -4.898 223.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> -4.209 223.5
Au (mp-81) <1 1 0> <1 0 1> -3.928 268.2
Ag (mp-124) <1 1 0> <1 0 1> -3.834 268.2
LiGaO2 (mp-5854) <1 0 0> <1 0 1> -3.825 178.8
TiO2 (mp-2657) <0 0 1> <1 0 0> -3.493 126.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> -3.358 324.6
MgF2 (mp-1249) <1 0 1> <1 0 0> -3.300 180.4
GaN (mp-804) <1 0 1> <1 0 0> -3.040 198.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> -2.970 324.6
Mg (mp-153) <1 1 0> <1 0 0> -2.888 144.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> -2.860 108.2
Ni (mp-23) <1 1 0> <1 0 0> -2.855 216.4
Ni (mp-23) <1 1 1> <1 0 0> -2.626 144.3
GaN (mp-804) <1 1 0> <1 0 0> -2.601 144.3
C (mp-48) <1 1 0> <1 0 0> -2.416 270.5
SiO2 (mp-6930) <1 0 1> <1 0 1> -2.208 178.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> -2.112 270.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> -2.110 324.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> -2.094 234.5
DyScO3 (mp-31120) <1 1 1> <1 0 0> -1.952 270.5
AlN (mp-661) <1 0 0> <1 0 0> -1.910 126.2
LiF (mp-1138) <1 1 1> <1 0 0> -1.890 144.3
NaCl (mp-22862) <1 1 0> <1 0 0> -1.883 324.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> -1.878 234.5
BN (mp-984) <1 1 1> <1 0 0> -1.829 270.5
Mg (mp-153) <1 0 1> <1 0 1> -1.750 223.5
BN (mp-984) <0 0 1> <1 0 0> -1.744 144.3
C (mp-66) <1 1 1> <1 0 0> -1.709 288.6
C (mp-48) <1 0 1> <1 0 0> -1.644 378.7
ZnO (mp-2133) <1 0 1> <1 0 0> -1.613 144.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> -1.576 288.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> -1.538 180.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> -1.505 234.5
SiO2 (mp-6930) <1 1 0> <1 0 0> -1.460 144.3
LaF3 (mp-905) <0 0 1> <1 0 0> -1.397 324.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> -1.380 288.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> -1.306 234.5
TiO2 (mp-2657) <1 0 1> <1 0 0> -1.278 180.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -1.207 216.4
MoS2 (mp-1434) <1 0 0> <1 0 1> -1.154 134.1
WSe2 (mp-1821) <1 0 0> <1 0 0> -1.130 198.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 141 141 0 0 0
141 -1147 1587 0 0 0
141 1587 -1147 0 0 0
0 0 0 20 0 0
0 0 0 0 -8 0
0 0 0 0 0 -8
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.3 -1.3 0 0 0
-1.3 1.4 1.7 0 0 0
-1.3 1.7 1.4 0 0 0
0 0 0 50.8 0 0
0 0 0 0 -119.1 0
0 0 0 0 0 -119.1
Shear Modulus GV
-255 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
-28 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
-142 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
40.14
Poisson's Ratio
0.97

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: B Fe_pv Mo_pv
Final Energy/Atom
-8.1514 eV
Corrected Energy
-81.5137 eV
-81.5137 eV = -81.5137 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44292

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)