material

Li2FeBr4
ID:

mp-22967
DOI:

10.17188/1199123

Tags: Dilithium iron tetrabromide

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
FM
Formation Energy / Atom
-1.362 eV

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

Energy Above Hull / Atom
0.029 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
3.91 g/cm3

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

Decomposes To
FeBr2 + LiBr
Band Gap
0.485 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 82199 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
Mg (mp-153) <1 1 0> <1 0 1> 0.001 289.1
Mg (mp-153) <1 0 1> <0 1 0> 0.006 360.3
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.012 96.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.012 300.2
TiO2 (mp-390) <1 0 1> <0 1 0> 0.012 120.1
BN (mp-984) <0 0 1> <1 0 0> 0.013 209.4
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.016 154.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.016 257.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.017 240.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.021 125.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.022 209.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.023 86.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.025 125.7
SiC (mp-11714) <1 0 1> <0 1 0> 0.026 360.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.026 335.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.027 86.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.028 293.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.031 335.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.031 125.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.032 289.1
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.032 275.6
GaN (mp-804) <1 1 0> <1 0 1> 0.035 289.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.037 180.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.039 86.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.042 86.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.042 86.8
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.044 201.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.045 86.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.045 293.2
TiO2 (mp-390) <1 0 0> <0 1 0> 0.046 150.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.047 86.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.048 257.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.049 257.7
Cu (mp-30) <1 1 0> <1 0 0> 0.050 167.5
ZnO (mp-2133) <0 0 1> <0 1 0> 0.051 270.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.052 167.5
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.052 289.1
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.053 240.2
CdS (mp-672) <1 0 0> <1 0 1> 0.055 289.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.056 125.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.059 125.7
C (mp-66) <1 1 1> <0 1 0> 0.060 240.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.060 192.8
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.060 289.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.062 209.4
BN (mp-984) <1 1 0> <1 0 0> 0.063 167.5
GaSe (mp-1943) <1 0 0> <1 1 0> 0.065 206.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.065 103.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.066 192.8
Ni (mp-23) <1 1 0> <1 0 0> 0.067 335.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
33 10 10 0 0 0
10 34 14 0 0 0
10 14 52 0 0 0
0 0 0 14 0 0
0 0 0 0 10 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
33.8 -8.7 -4.2 0 0 0
-8.7 35.2 -7.6 0 0 0
-4.2 -7.6 22.1 0 0 0
0 0 0 72.5 0 0
0 0 0 0 99.6 0
0 0 0 0 0 77.8
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca(HoSe2)2 (mp-675701) 0.1914 0.011 3
Li(VS2)2 (mvc-16776) 0.2263 0.075 3
Li2CoCl4 (mp-22980) 0.1781 0.018 3
Li2MnBr4 (mp-28250) 0.1261 0.015 3
Li2MgBr4 (mp-29009) 0.1235 0.015 3
LiTiFeO4 (mp-762701) 0.3300 0.098 4
Li2TiV3O8 (mp-769560) 0.3725 0.068 4
Li2Cr3CoO8 (mp-763336) 0.3733 0.081 4
Li2Fe3CoO8 (mp-763033) 0.3729 0.070 4
LiTi4VO8 (mp-768022) 0.2647 0.227 4
Ti3O4 (mp-755875) 0.3296 0.058 2
Ni3O4 (mp-849536) 0.3753 0.041 2
Ni3Cl4 (mp-1096772) 0.2382 0.265 2
Ni3Cl4 (mp-1096769) 0.2216 0.267 2
Ni3Cl4 (mp-1096770) 0.2479 0.265 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: Li_sv Fe_pv Br
Final Energy/Atom
-3.7474 eV
Corrected Energy
-28.3680 eV
Uncorrected energy = -26.2320 eV Composition-based energy adjustment (-0.534 eV/atom x 4.0 atoms) = -2.1360 eV Corrected energy = -28.3680 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 82199
  • 82200
Submitted by
User remarks:
  • Dilithium iron tetrabromide

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)