material

Li2LaTa2O7
ID:

mp-15901
DOI:

10.17188/1191451

Tags: Dilithium lanthanum ditantalate

Material Details

Final Magnetic Moment
0.015 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
-3.222 eV

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

Energy Above Hull / Atom
0.045 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
7.00 g/cm3

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

Decomposes To
LiTaO3 + Li3TaO4 + LaTaO4 + Ta
Band Gap
0.000 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

Electronic Structure

Topological data for ICSD ID 88496 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 144.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.001 152.0
C (mp-66) <1 0 0> <0 0 1> 0.004 64.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.008 144.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.010 64.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.014 208.1
AlN (mp-661) <1 1 0> <1 0 0> 0.020 297.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 144.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.043 212.6
AlN (mp-661) <0 0 1> <1 1 1> 0.045 212.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.048 210.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.055 64.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.056 105.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.058 352.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.089 144.1
CdS (mp-672) <1 1 1> <0 0 1> 0.091 208.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.106 32.0
BN (mp-984) <1 1 0> <0 0 1> 0.110 336.2
Au (mp-81) <1 1 0> <0 0 1> 0.115 272.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.116 222.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.122 240.1
CdS (mp-672) <1 0 0> <0 0 1> 0.122 256.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.128 64.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.139 80.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.145 212.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.159 176.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.160 160.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.166 320.2
InP (mp-20351) <1 0 0> <0 0 1> 0.167 144.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.169 16.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.172 210.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.173 222.9
Ag (mp-124) <1 1 0> <0 0 1> 0.174 272.1
C (mp-48) <1 1 1> <1 0 1> 0.180 304.0
Ni (mp-23) <1 1 1> <0 0 1> 0.187 336.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.193 32.0
Ni (mp-23) <1 1 0> <0 0 1> 0.210 240.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.217 210.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.235 224.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.235 224.1
BN (mp-984) <1 0 0> <0 0 1> 0.237 96.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.241 304.2
C (mp-48) <1 0 1> <1 0 0> 0.246 222.9
AlN (mp-661) <1 1 1> <1 0 1> 0.246 228.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.247 128.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.247 105.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.251 208.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.264 192.1
Al (mp-134) <1 0 0> <0 0 1> 0.274 16.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
308 83 65 0 0 0
83 308 65 0 0 0
65 65 107 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.6 -2 0 0 0
-0.6 3.8 -2 0 0 0
-2 -2 11.8 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15.8
Shear Modulus GV
73 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2Li2Nb3O10 (mp-756684) 0.5754 0.012 4
SrLi2Ta2O7 (mp-6259) 0.3822 0.002 4
SrLi2Nb2O7 (mp-561294) 0.4364 0.017 4
Sr2Li2Nb4O13 (mp-753864) 0.5381 0.027 4
Li2CaTa2O7 (mp-557861) 0.2494 0.026 4
Li4La5Ti6Nb2O26 (mp-766091) 0.5457 0.046 5
Li2La3Ti2Nb2O13 (mp-776497) 0.5846 0.107 5
Sr4Li4Nb5FeO20 (mp-772587) 0.7197 0.020 5
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 La Ta_pv O
Final Energy/Atom
-8.4047 eV
Corrected Energy
-105.6652 eV
Uncorrected energy = -100.8562 eV Composition-based energy adjustment (-0.687 eV/atom x 7.0 atoms) = -4.8090 eV Corrected energy = -105.6652 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 88496
Submitted by
User remarks:
  • Dilithium lanthanum ditantalate

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)