material

FeBr2

ID:

mp-22880

DOI:

10.17188/1199047


Tags: High pressure experimental phase Iron bromide

Material Details

Final Magnetic Moment
-0.065 μB

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

Magnetic Ordering
Non-magnetic
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.1605 0.000 3
CdIBr (mp-1025115) 0.2077 0.013 3
ZrTiSe4 (mp-570062) 0.1928 0.020 3
Li2UBr6 (mp-531472) 0.1686 0.001 3
Li2UI6 (mp-570813) 0.1562 0.000 3
LiV2OF5 (mp-765048) 0.7196 0.045 4
Ta2CrNO5 (mp-782717) 0.6939 0.065 4
SrLa6OsI12 (mp-567419) 0.6539 0.000 4
Ta2CrNO5 (mp-849666) 0.7104 0.074 4
NaLa6OsI12 (mp-569905) 0.5335 0.000 4
SnSe2 (mp-665) 0.0581 0.000 2
YbI2 (mp-570418) 0.0855 0.000 2
ZnI2 (mp-570964) 0.0608 0.140 2
FeCl2 (mp-571096) 0.0166 0.004 2
ZrS2 (mp-1186) 0.0881 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 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron bromide

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)