material

YbBr2

ID:

mp-22882

DOI:

10.17188/1199049


Tags: Ytterbium(II) bromide Ytterbium(II) bromide - HT

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
-2.109 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
5.57 g/cm3

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

Decomposes To
Stable
Band Gap
4.499 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]
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.016 240.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.065 201.0
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.072 240.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.079 143.5
AlN (mp-661) <1 1 0> <0 1 0> 0.090 270.6
MgO (mp-1265) <1 1 1> <1 1 0> 0.101 218.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.134 228.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.137 228.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.148 218.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.150 114.8
C (mp-48) <1 0 0> <0 1 0> 0.151 210.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.157 114.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.159 229.7
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.164 287.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.182 86.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.185 215.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.200 57.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.211 229.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.223 269.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.227 273.4
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.257 207.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.260 269.7
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.268 218.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.277 287.1
SiC (mp-8062) <1 1 1> <0 1 0> 0.277 300.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.278 86.1
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.292 323.6
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.305 120.3
BN (mp-984) <1 1 0> <0 1 1> 0.314 166.3
SiC (mp-7631) <0 0 1> <0 1 0> 0.320 150.4
CdS (mp-672) <1 1 0> <0 1 0> 0.330 150.4
Au (mp-81) <1 1 0> <1 0 0> 0.334 274.0
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.335 240.6
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.336 124.7
SiC (mp-11714) <0 0 1> <0 1 0> 0.342 150.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.349 218.7
Cu (mp-30) <1 0 0> <0 0 1> 0.370 172.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.371 315.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.374 201.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.387 273.4
BN (mp-984) <1 0 1> <1 1 0> 0.389 218.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.390 273.4
CdS (mp-672) <1 1 1> <0 1 1> 0.394 207.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.397 109.4
C (mp-66) <1 1 1> <0 1 0> 0.408 240.6
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.416 210.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.417 114.8
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.422 210.5
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.429 207.9
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.442 308.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 18 10 0 0 0
18 35 16 0 0 0
10 16 40 0 0 0
0 0 0 11 0 0
0 0 0 0 10 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
76.5 -36.7 -4.6 0 0 0
-36.7 52.9 -12 0 0 0
-4.6 -12 30.9 0 0 0
0 0 0 89 0 0
0 0 0 0 104.6 0
0 0 0 0 0 38.5
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
1.77
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Br Yb_2
Final Energy/Atom
-3.7049 eV
Corrected Energy
-22.2295 eV
-22.2295 eV = -22.2295 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56780
  • 26045

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)