material

NdI2

ID:

mp-28753

DOI:

10.17188/1202813

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

Tags: High pressure experimental phase

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
FM
Formation Energy / Atom
-1.311 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
5.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.318 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
DyScO3 (mp-31120) <0 1 0> <1 1 0> 86.1
DyScO3 (mp-31120) <0 1 1> <0 0 1> 271.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 60.3
InAs (mp-20305) <1 0 0> <0 0 1> 75.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 135.7
ZnSe (mp-1190) <1 1 0> <1 0 1> 188.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 182.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 226.2
CdS (mp-672) <1 0 1> <1 1 0> 258.4
LiF (mp-1138) <1 0 0> <0 0 1> 135.7
LiF (mp-1138) <1 1 0> <1 0 1> 188.2
Te2W (mp-22693) <0 0 1> <0 0 1> 331.8
Te2W (mp-22693) <0 1 0> <0 0 1> 271.4
Te2W (mp-22693) <1 0 0> <0 0 1> 301.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 256.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 331.8
TePb (mp-19717) <1 1 0> <0 0 1> 316.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 241.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 172.2
Te2Mo (mp-602) <1 0 1> <1 1 0> 172.2
Ag (mp-124) <1 0 0> <0 0 1> 135.7
Ag (mp-124) <1 1 0> <0 0 1> 331.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 120.6
GaSe (mp-1943) <0 0 1> <0 0 1> 75.4
GaSe (mp-1943) <1 0 0> <0 0 1> 135.7
GaSe (mp-1943) <1 0 1> <0 0 1> 286.5
BN (mp-984) <0 0 1> <0 0 1> 135.7
BN (mp-984) <1 0 0> <0 0 1> 60.3
BN (mp-984) <1 0 1> <0 0 1> 196.0
BN (mp-984) <1 1 0> <0 0 1> 241.3
BN (mp-984) <1 1 1> <0 0 1> 241.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 45.2
MoS2 (mp-1434) <1 1 0> <0 0 1> 120.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 75.4
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 211.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 75.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 258.4
AlN (mp-661) <0 0 1> <0 0 1> 75.4
AlN (mp-661) <1 0 0> <0 0 1> 316.7
AlN (mp-661) <1 0 1> <1 0 0> 182.7
AlN (mp-661) <1 1 0> <0 0 1> 196.0
AlN (mp-661) <1 1 1> <1 1 1> 87.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 30.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 86.1
GaAs (mp-2534) <1 0 0> <0 0 1> 135.7
GaAs (mp-2534) <1 1 0> <1 0 1> 188.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 75.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 172.2
GaN (mp-804) <0 0 1> <0 0 1> 45.2
GaN (mp-804) <1 0 0> <0 0 1> 165.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 15 1 0 0 0
15 75 1 0 0 0
1 1 2 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
14 -2.8 -3 0 0 0
-2.8 14 -3 0 0 0
-3 -3 509.1 0 0 0
0 0 0 1493.4 0 0
0 0 0 0 1493.4 0
0 0 0 0 0 41.3
Shear Modulus GV
14 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
57.74
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tl(CuSe)2 (mp-5000) 0.6421 0.000 3
Tl(CuTe)2 (mp-569204) 0.6841 0.000 3
Hf2H2Pd (mp-1069811) 0.6281 0.035 3
Na2LiN (mp-571587) 0.6633 0.420 3
Zr2CuH2 (mp-1069520) 0.6178 0.041 3
LaI2 (mp-23194) 0.1763 0.000 2
Ba2Hg (mp-8094) 0.3736 0.000 2
NbS2 (mp-1008860) 0.2454 0.271 2
Ba2Zn (mp-1018178) 0.3474 0.000 2
Sr2Mg (mp-1097933) 0.3585 0.007 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: I Nd_3
Final Energy/Atom
-3.9123 eV
Corrected Energy
-11.7368 eV
-11.7368 eV = -11.7368 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 72190
Submitted by
User remarks:
  • High pressure experimental phase
  • Neodymium(II) iodide - II

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)