material

CeBr3

ID:

mp-569850

DOI:

10.17188/1275295


Tags: Cerium bromide

Material Details

Final Magnetic Moment
2.000 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
-1.842 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
5.00 g/cm3

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

Decomposes To
Stable
Band Gap
0.089 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

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) <0 0 1> <0 0 1> 0.001 57.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 57.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.004 231.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.006 213.7
Ge (mp-32) <1 1 1> <0 0 1> 0.007 57.9
C (mp-66) <1 1 0> <1 0 1> 0.008 271.8
GaN (mp-804) <1 0 0> <1 0 0> 0.015 320.6
Mg (mp-153) <1 0 1> <1 0 0> 0.016 284.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.018 284.9
BN (mp-984) <1 0 0> <1 0 0> 0.019 213.7
C (mp-66) <1 0 0> <1 1 1> 0.020 253.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.021 57.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.021 173.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.022 284.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.023 142.5
AlN (mp-661) <0 0 1> <0 0 1> 0.024 231.5
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.026 271.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 231.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.027 356.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.027 356.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.027 284.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.028 213.7
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.028 271.8
GaP (mp-2490) <1 0 0> <1 0 1> 0.028 271.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.029 231.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.033 57.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.034 271.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.035 231.5
BN (mp-984) <1 0 1> <1 0 1> 0.046 203.9
Mg (mp-153) <1 1 1> <1 0 1> 0.049 271.8
CdS (mp-672) <1 0 0> <1 0 0> 0.050 320.6
Ge (mp-32) <1 1 0> <1 0 0> 0.051 142.5
C (mp-48) <1 0 0> <1 0 0> 0.051 213.7
C (mp-66) <1 1 1> <1 1 0> 0.054 246.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.054 213.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.055 246.8
GaN (mp-804) <1 0 1> <1 0 0> 0.056 284.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.058 284.9
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.061 246.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.063 231.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.066 231.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.067 231.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.068 320.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.068 253.8
Si (mp-149) <1 0 0> <1 0 1> 0.069 271.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.069 185.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.069 135.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.070 253.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.072 271.8
SiC (mp-8062) <1 1 0> <1 0 0> 0.072 106.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 10 27 -0 0 0
10 28 27 -0 0 0
27 27 57 -0 -0 0
-0 -0 -0 21 0 -0
-0 0 -0 0 21 0
0 0 0 -0 -0 9
Compliance Tensor Sij (10-12Pa-1)
66.8 9.3 -35.8 0 0 0
9.3 66.8 -35.8 0 0 0
-35.8 -35.8 51.2 0 0 0
0 0 0 46.6 0 0
0 0 0 0 46.6 0
0 0 0 0 0 114.9
Shear Modulus GV
14 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
2.91
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ce Br
Final Energy/Atom
-4.5486 eV
Corrected Energy
-36.3888 eV
-36.3888 eV = -36.3888 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31582

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)