material

Fe(BMo)2

ID:

mp-20278

DOI:

10.17188/1195408


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

Material Details

Final Magnetic Moment
0.011 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
0.553 eV

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

Energy Above Hull / Atom
0.954 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

Electronic Structure

Topological data for ICSD ID 44292 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

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%)

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 -1148 1587 0 0 0
141 1587 -1148 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 1.8 0 0 0
-1.3 1.8 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Np2InRh2 (mp-647240) 0.2365 0.251 3
U2InCo2 (mp-20030) 0.5717 0.097 3
U2SnRu2 (mp-20705) 0.5631 0.000 3
U2InIr2 (mp-1079584) 0.5038 0.000 3
Cr2InPd2 (mp-1084761) 0.3503 0.458 3
Y3Au2 (mp-1080493) 0.6710 0.032 2
Ca3Hg2 (mp-11288) 0.5815 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
None
U Values
--
Pseudopotentials
VASP PAW: Fe_pv B Mo_pv
Final Energy/Atom
-8.1511 eV
Corrected Energy
-81.5114 eV
-81.5114 eV = -81.5114 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44292
Submitted by
User remarks:
  • Iron molybdenum boride (1/2/2)

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)