material

NdBr3

ID:

mp-27975

DOI:

10.17188/1202116

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

Tags: Neodymium 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
-1.916 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
2.921 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
Cmcm [63]
Hall
-C 2c 2
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]
TePb (mp-19717) <1 0 0> <0 1 0> 0.000 344.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.001 237.3
Mg (mp-153) <0 0 1> <0 0 1> 0.004 237.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.004 138.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.006 138.8
C (mp-48) <0 0 1> <0 1 1> 0.007 211.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.007 138.8
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.009 344.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 237.3
C (mp-66) <1 1 0> <1 0 1> 0.012 146.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.012 237.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.012 237.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.013 178.0
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.014 282.4
Mg (mp-153) <1 0 0> <0 1 1> 0.014 282.4
WS2 (mp-224) <1 1 0> <0 0 1> 0.015 237.3
TePb (mp-19717) <1 1 0> <0 1 0> 0.015 306.3
CdS (mp-672) <1 1 0> <0 0 1> 0.016 296.6
BN (mp-984) <1 1 0> <0 1 0> 0.018 268.0
C (mp-48) <1 0 0> <1 0 0> 0.018 133.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.021 178.0
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.023 282.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.024 237.3
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.025 282.4
InAs (mp-20305) <1 1 0> <0 1 1> 0.027 211.8
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.030 211.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.035 237.3
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.037 282.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.038 237.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 237.3
SiC (mp-8062) <1 1 0> <0 1 1> 0.039 211.8
Cu (mp-30) <1 1 0> <0 0 1> 0.039 296.6
C (mp-48) <1 1 1> <0 0 1> 0.039 237.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.041 237.3
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.041 141.2
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.043 282.4
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.048 282.4
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.050 76.6
LiF (mp-1138) <1 1 0> <0 1 1> 0.052 70.6
Ag (mp-124) <1 0 0> <0 1 1> 0.056 70.6
Ag (mp-124) <1 1 0> <0 0 1> 0.061 118.7
CdSe (mp-2691) <1 1 0> <0 1 1> 0.069 211.8
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.071 114.9
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.071 282.4
Au (mp-81) <1 0 0> <0 1 1> 0.072 70.6
Ge (mp-32) <1 1 0> <0 1 1> 0.075 141.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.076 133.4
WS2 (mp-224) <1 0 0> <0 1 0> 0.080 268.0
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.081 282.4
CdTe (mp-406) <1 1 0> <0 1 0> 0.081 306.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 1 18 0 0 0
1 2 1 0 0 0
18 1 54 0 0 0
0 0 0 1 0 0
0 0 0 0 16 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
24.1 -3.4 -8.2 0 0 0
-3.4 442.7 -10.3 0 0 0
-8.2 -10.3 21.7 0 0 0
0 0 0 1360 0 0
0 0 0 0 64.5 0
0 0 0 0 0 4451.9
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
59.11
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Br Nd_3
Final Energy/Atom
-4.3294 eV
Corrected Energy
-34.6350 eV
-34.6350 eV = -34.6350 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31590

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)