material

La2SiO5
ID:

mp-5152
DOI:

10.17188/1183676

Tags: Dilanthanum silicate oxide

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
-3.788 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
5.35 g/cm3

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

Decomposes To
Stable
Band Gap
4.497 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 109414 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.000 103.5
Si (mp-149) <1 1 1> <1 0 1> 0.000 103.5
Ni (mp-23) <1 0 0> <0 0 1> 0.000 271.0
TbScO3 (mp-31119) <1 0 1> <1 0 -1> 0.012 224.6
SiO2 (mp-6930) <1 0 0> <1 1 -1> 0.013 194.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.016 216.9
GdScO3 (mp-5690) <1 0 1> <1 0 -1> 0.017 224.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.018 207.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.022 103.5
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.022 207.1
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.027 299.5
C (mp-48) <0 0 1> <0 1 1> 0.034 247.1
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.042 216.8
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.045 207.1
DyScO3 (mp-31120) <1 0 1> <1 0 -1> 0.046 224.6
GaN (mp-804) <1 0 1> <1 0 0> 0.048 289.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.049 216.8
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.059 299.5
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.061 74.9
Al (mp-134) <1 1 0> <0 1 0> 0.062 186.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.079 216.8
GaN (mp-804) <1 0 0> <1 0 -1> 0.085 149.8
Ag (mp-124) <1 1 1> <1 0 1> 0.086 207.1
Ag (mp-124) <1 0 0> <0 1 0> 0.090 310.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.094 124.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.097 248.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.097 124.1
GaP (mp-2490) <1 1 1> <1 0 1> 0.098 103.5
GaSe (mp-1943) <1 0 0> <0 0 1> 0.102 271.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.103 289.2
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.103 271.0
Mg (mp-153) <1 0 0> <1 0 -1> 0.104 149.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.108 216.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.116 186.1
Cu (mp-30) <1 1 1> <1 0 1> 0.120 207.1
C (mp-48) <1 1 1> <1 0 -1> 0.127 299.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.128 216.8
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.130 149.8
CdS (mp-672) <1 0 1> <1 0 0> 0.131 289.2
LiF (mp-1138) <1 1 0> <0 1 0> 0.140 186.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.141 144.6
Au (mp-81) <1 0 0> <0 1 0> 0.149 310.2
CaF2 (mp-2741) <1 1 1> <1 0 1> 0.154 103.5
C (mp-48) <1 0 0> <0 0 1> 0.155 271.0
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.157 310.2
Cu (mp-30) <1 0 0> <1 0 -1> 0.163 299.5
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.163 224.6
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.166 108.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.166 216.8
Au (mp-81) <1 1 1> <1 0 1> 0.167 207.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
159 80 92 0 10 0
80 94 82 0 15 0
92 82 215 0 0 0
0 0 0 54 0 6
10 15 0 0 56 0
0 0 0 6 0 61
Compliance Tensor Sij (10-12Pa-1)
11.4 -8.3 -1.7 0 0.2 0
-8.3 23.1 -5.3 0 -4.9 0
-1.7 -5.3 7.4 0 1.8 0
0 0 0 18.6 0 -1.9
0.2 -4.9 1.8 0 19.2 0
0 0 0 -1.9 0 16.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.57
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Dy2SiO5 (mp-752405) 0.4750 0.023 3
Sm6Si4S17 (mp-557561) 0.5204 0.016 3
Ho2SiO5 (mp-17065) 0.5028 0.000 3
Nd2SiO5 (mp-560132) 0.4427 0.000 3
Y2SiO5 (mp-554420) 0.3850 0.025 3
KNdGeS4 (mp-861866) 0.5380 0.000 4
KLaSiSe4 (mp-861606) 0.4722 0.000 4
KPrSiSe4 (mp-13538) 0.4772 0.000 4
KLaGeSe4 (mp-21097) 0.5011 0.000 4
KLaSiS4 (mp-861938) 0.5350 0.000 4
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: La Si O
Final Energy/Atom
-8.3537 eV
Corrected Energy
-281.3656 eV
-281.3656 eV = -267.3198 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 157892
  • 109414
Submitted by
User remarks:
  • Dilanthanum oxide silicate

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)