material

Fe2B4Mo

ID:

mp-15722

DOI:

10.17188/1191340


Tags: Iron molybdenum boride (2/1/4)

Material Details

Final Magnetic Moment
1.387 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
-0.388 eV

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

Energy Above Hull / Atom
0.009 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
7.15 g/cm3

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

Decomposes To
B2Mo + FeB
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
SiC (mp-11714) <1 0 1> <0 0 1> 0.005 64.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.010 166.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.016 157.3
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.023 46.3
GaN (mp-804) <1 1 0> <0 0 1> 0.028 175.9
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.036 268.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.040 27.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.046 222.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.051 195.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.054 157.3
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.057 249.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.057 222.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.060 203.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.072 175.9
CdS (mp-672) <1 1 0> <0 0 1> 0.074 249.9
GaTe (mp-542812) <1 0 1> <0 0 1> 0.078 296.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.082 312.3
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.088 162.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.092 259.2
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.092 249.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.100 120.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.105 268.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.113 175.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.117 188.1
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.119 271.2
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.130 108.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.131 120.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.137 194.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.139 138.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.143 305.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.150 305.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.150 55.5
C (mp-48) <0 0 1> <0 0 1> 0.154 138.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.157 296.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.158 259.2
BN (mp-984) <0 0 1> <1 1 0> 0.159 54.2
BN (mp-984) <1 0 1> <0 0 1> 0.167 222.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.167 92.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.167 156.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.168 222.1
GaN (mp-804) <1 0 1> <0 0 1> 0.169 231.4
Cu (mp-30) <1 1 1> <0 0 1> 0.169 296.2
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.171 212.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.175 92.6
Au (mp-81) <1 1 0> <0 0 1> 0.178 74.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.180 175.9
Mg (mp-153) <1 1 0> <0 0 1> 0.181 175.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.185 156.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.188 55.5
LaF3 (mp-905) <1 1 0> <0 1 0> 0.193 188.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
459 217 232 0 0 0
217 578 160 0 0 0
232 160 522 0 0 0
0 0 0 210 0 0
0 0 0 0 189 0
0 0 0 0 0 178
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -1.1 0 0 0
-0.9 2.1 -0.3 0 0 0
-1.1 -0.3 2.5 0 0 0
0 0 0 4.8 0 0
0 0 0 0 5.3 0
0 0 0 0 0 5.6
Shear Modulus GV
179 GPa
Bulk Modulus KV
308 GPa
Shear Modulus GR
172 GPa
Bulk Modulus KR
308 GPa
Shear Modulus GVRH
175 GPa
Bulk Modulus KVRH
308 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: B Fe_pv Mo_pv
Final Energy/Atom
-8.1739 eV
Corrected Energy
-57.2171 eV
-57.2171 eV = -57.2171 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44293

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)