material

LiNdS2
ID:

mp-36791
DOI:

10.17188/1207230

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
NM
Formation Energy / Atom
-2.099 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.021 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
3.97 g/cm3

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

Decomposes To
Li2S + Nd2S3
Band Gap
1.868 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
AlN (mp-661) <0 0 1> <0 0 1> 317.6
AlN (mp-661) <1 0 1> <0 0 1> 190.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 31.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 127.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 158.8
GaAs (mp-2534) <1 0 0> <0 0 1> 31.8
GaAs (mp-2534) <1 1 0> <1 1 0> 90.5
GaAs (mp-2534) <1 1 1> <0 0 1> 285.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 158.8
GaN (mp-804) <0 0 1> <1 0 1> 71.4
GaN (mp-804) <1 0 0> <0 0 1> 254.1
GaN (mp-804) <1 0 1> <1 0 1> 285.7
GaN (mp-804) <1 1 0> <0 0 1> 317.6
GaN (mp-804) <1 1 1> <1 0 1> 285.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 142.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 95.3
KCl (mp-23193) <1 0 0> <0 0 1> 158.8
KCl (mp-23193) <1 1 0> <1 1 0> 180.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 214.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 127.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 90.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 158.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 63.5
InAs (mp-20305) <1 0 0> <0 0 1> 158.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 31.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 90.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 285.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 31.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 90.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 222.3
LiF (mp-1138) <1 0 0> <0 0 1> 285.8
LiF (mp-1138) <1 1 0> <0 0 1> 158.8
Te2W (mp-22693) <0 1 0> <1 0 1> 214.3
Ag (mp-124) <1 0 0> <0 0 1> 158.8
BN (mp-984) <0 0 1> <0 0 1> 190.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 317.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 158.8
Al (mp-134) <1 1 1> <0 0 1> 222.3
SiC (mp-7631) <0 0 1> <0 0 1> 285.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 285.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 90.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 222.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 90.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 63.5
Mg (mp-153) <0 0 1> <0 0 1> 158.8
Mg (mp-153) <1 0 0> <1 1 0> 180.9
Mg (mp-153) <1 0 1> <1 0 1> 285.7
Mg (mp-153) <1 1 0> <0 0 1> 317.6
LaF3 (mp-905) <1 0 0> <1 0 0> 255.9
LaF3 (mp-905) <1 1 0> <1 0 1> 285.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
134 28 23 0 0 0
28 134 23 0 0 0
23 23 45 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
8.4 -1.1 -3.7 0 0 0
-1.1 8.4 -3.7 0 0 0
-3.7 -3.7 25.9 0 0 0
0 0 0 40.9 0 0
0 0 0 0 40.9 0
0 0 0 0 0 38.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.31 0.00 0.00
0.00 6.31 0.00
0.00 0.00 6.03
Dielectric Tensor εij (total)
43.61 0.00 0.00
0.00 43.61 0.00
0.00 0.00 29.62
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.21
Polycrystalline dielectric constant εpoly
(total)
38.95
Refractive Index n
2.49
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSmSe2 (mp-35388) 0.0078 0.000 3
LiNdSe2 (mp-37605) 0.0106 0.007 3
LiGdSe2 (mp-37680) 0.0125 0.020 3
GaCuSe2 (mp-38505) 0.0082 0.236 3
ZrUN2 (mp-35739) 0.0158 0.000 3
Mg30NiCO32 (mp-1098942) 0.1218 0.177 4
LiNi5O5F (mp-765891) 0.0853 0.060 4
LiNi3O3F (mp-765309) 0.0891 0.070 4
Mg30NiCO32 (mp-1098940) 0.1216 0.215 4
Mg30FeBO32 (mp-1037420) 0.1216 0.164 4
MnO (mp-19006) 0.0171 0.000 2
ZrZn (mp-614444) 0.0170 0.430 2
TiN (mp-492) 0.0120 0.000 2
GdBi (mp-614481) 0.0150 0.000 2
CoO (mp-715461) 0.0123 0.037 2
Se (mp-7755) 0.1686 0.181 1
K (mp-998881) 0.1663 0.120 1
Te (mp-10654) 0.0679 0.047 1
U (mp-1056699) 0.1699 0.166 1
S (mp-10869) 0.1688 0.626 1
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: Li_sv Nd_3 S
Final Energy/Atom
-5.5051 eV
Corrected Energy
-46.6944 eV
-46.6944 eV = -44.0406 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Ordering of Disordered Crystal

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)