material

CaBr2

ID:

mp-22888

DOI:

10.17188/1199054


Tags: Calcium dibromide Calcium bromide

Material Details

Final Magnetic Moment
-0.000 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
-2.054 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
3.23 g/cm3

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

Decomposes To
Stable
Band Gap
4.530 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
Pnnm [58]
Hall
-P 2 2n
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]
Te2W (mp-22693) <0 1 1> <1 0 0> 0.058 234.6
NaCl (mp-22862) <1 1 1> <1 0 0> 0.059 281.6
TePb (mp-19717) <1 1 1> <1 1 0> 0.070 224.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.107 205.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.121 187.7
AlN (mp-661) <1 0 0> <0 0 1> 0.130 235.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.136 293.7
Te2W (mp-22693) <0 1 0> <0 1 0> 0.142 214.9
CdTe (mp-406) <1 1 0> <1 0 0> 0.145 187.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.188 205.6
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.191 276.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.197 280.4
Ag (mp-124) <1 0 0> <0 1 0> 0.223 276.3
C (mp-66) <1 1 1> <0 1 0> 0.238 245.6
BN (mp-984) <0 0 1> <0 0 1> 0.256 88.1
CdS (mp-672) <0 0 1> <0 0 1> 0.270 352.5
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.272 276.3
Mg (mp-153) <1 0 0> <1 0 1> 0.274 166.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.277 221.5
Ni (mp-23) <1 1 0> <1 0 0> 0.281 140.8
BN (mp-984) <1 1 1> <0 0 1> 0.281 205.6
AlN (mp-661) <0 0 1> <0 1 0> 0.283 153.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.286 88.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.292 332.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.297 245.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.306 88.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.325 352.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.334 117.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.341 88.1
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.342 276.8
Au (mp-81) <1 0 0> <0 1 0> 0.344 276.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.360 352.5
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.378 212.4
AlN (mp-661) <1 0 1> <0 1 0> 0.392 214.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.396 166.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.401 166.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.413 117.5
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.420 170.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.435 281.6
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.440 337.7
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.457 127.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.472 224.3
GaN (mp-804) <1 0 0> <1 0 1> 0.476 166.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.498 117.5
WS2 (mp-224) <1 0 0> <1 1 0> 0.527 224.3
BN (mp-984) <1 0 1> <1 1 0> 0.539 224.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.579 336.5
BN (mp-984) <1 1 0> <0 1 1> 0.583 170.0
GaSe (mp-1943) <1 1 0> <0 0 1> 0.583 117.5
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.617 221.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 17 15 0 0 0
17 32 19 0 0 0
15 19 45 0 0 0
0 0 0 10 0 0
0 0 0 0 9 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
98 -44.2 -14.8 0 0 0
-44.2 60.4 -10.2 0 0 0
-14.8 -10.2 31.7 0 0 0
0 0 0 100.1 0 0
0 0 0 0 117.5 0
0 0 0 0 0 44.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
1.98
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.19 -0.00 -0.00
-0.00 3.09 0.00
-0.00 -0.00 3.12
Dielectric Tensor εij (total)
6.65 -0.00 -0.00
-0.00 7.92 0.01
-0.00 0.01 8.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.13
Polycrystalline dielectric constant εpoly
(total)
7.65
Refractive Index n
1.77
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Br
Final Energy/Atom
-3.8061 eV
Corrected Energy
-22.8364 eV
-22.8364 eV = -22.8364 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14220
  • 173969
  • 246714
  • 56763
  • 56764
  • 56765
  • 56766

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)