material

FeBr2

ID:

mp-22880

DOI:

10.17188/1199047


Tags: Iron bromide

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.441 eV

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

Energy Above Hull / Atom
0.000 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
4.54 g/cm3

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

Decomposes To
Stable
Band Gap
0.538 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 228.7
CdS (mp-672) <1 1 0> <1 0 1> 0.001 299.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 228.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 84.3
C (mp-48) <1 0 1> <1 0 1> 0.002 299.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 48.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.003 268.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 108.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.006 122.2
GaN (mp-804) <1 1 1> <1 0 1> 0.006 245.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 108.3
Ni (mp-23) <1 0 0> <1 1 0> 0.007 211.7
WS2 (mp-224) <1 0 1> <1 0 1> 0.007 327.0
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.007 211.7
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.008 296.4
LiF (mp-1138) <1 0 0> <1 1 0> 0.009 84.7
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.010 211.7
Al (mp-134) <1 1 1> <0 0 1> 0.010 84.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.010 122.2
Ge (mp-32) <1 1 1> <0 0 1> 0.010 228.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.011 108.3
BN (mp-984) <1 1 1> <0 0 1> 0.012 204.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.012 293.4
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.012 244.5
Si (mp-149) <1 1 0> <1 0 0> 0.012 293.4
Si (mp-149) <1 1 1> <0 0 1> 0.013 156.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.013 156.5
C (mp-66) <1 0 0> <1 1 0> 0.014 169.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.014 228.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.014 156.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.014 171.1
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.014 245.2
Ge (mp-32) <1 0 0> <1 1 0> 0.015 169.4
GaN (mp-804) <0 0 1> <0 0 1> 0.016 36.1
CdS (mp-672) <1 1 1> <1 1 0> 0.016 211.7
C (mp-48) <1 0 0> <1 1 0> 0.018 211.7
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.019 211.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.020 120.4
C (mp-48) <1 1 0> <1 1 0> 0.021 296.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.022 122.2
GaN (mp-804) <1 0 0> <1 1 1> 0.023 132.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.024 192.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.025 192.6
GaAs (mp-2534) <1 0 0> <1 1 0> 0.026 169.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.026 122.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.027 195.6
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.029 220.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 14 2 -0 -0 0
14 52 2 0 0 0
2 2 4 0 0 0
-0 0 0 0 0 0
-0 0 0 0 0 -0
0 0 0 0 -0 19
Compliance Tensor Sij (10-12Pa-1)
21.1 -5.7 -6.2 16.5 0 0
-5.7 21.1 -6.2 -16.5 0 0
-6.2 -6.2 227.3 0 0 0
16.5 -16.5 0 2254.7 0 0
0 0 0 0 2254.7 33
0 0 0 0 33 53.5
Shear Modulus GV
10 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
47.11
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
246.98 -0.08 -0.09
-0.08 246.87 0.05
-0.09 0.05 4.71
Dielectric Tensor εij (total)
263.11 -0.10 -0.09
-0.10 262.95 0.05
-0.09 0.05 5.03
Polycrystalline dielectric constant εpoly
(electronic contribution)
166.19
Polycrystalline dielectric constant εpoly
(total)
177.03
Refractive Index n
12.89
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Br
Final Energy/Atom
-4.3472 eV
Corrected Energy
-13.0417 eV
-13.0417 eV = -13.0417 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409571
  • 52365

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)