material

La

ID:

mp-26

DOI:

10.17188/1201093


Tags: Lanthanum Lanthanum - alpha High pressure experimental phase

Material Details

Final Magnetic Moment
-0.007 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.021 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
6.21 g/cm3

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

Decomposes To
La
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 197.1
C (mp-48) <0 0 1> <0 0 1> 0.001 36.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.009 86.2
AlN (mp-661) <0 0 1> <0 0 1> 0.013 110.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.015 234.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.018 307.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.021 258.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.022 197.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.028 78.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.028 197.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 258.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.040 307.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.046 197.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.046 271.0
Ni (mp-23) <1 1 1> <0 0 1> 0.047 86.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.051 258.6
Al (mp-134) <1 0 0> <0 0 1> 0.051 258.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.052 258.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.059 86.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.060 160.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.063 135.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.064 234.0
Mg (mp-153) <1 1 1> <0 0 1> 0.067 271.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.075 318.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.076 332.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.076 197.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.077 36.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.078 307.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.080 86.2
CdS (mp-672) <1 0 1> <1 0 1> 0.081 330.0
CdS (mp-672) <1 0 0> <1 0 0> 0.081 318.5
GaSe (mp-1943) <1 0 1> <1 0 0> 0.082 136.5
Al (mp-134) <1 1 0> <0 0 1> 0.082 184.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.084 258.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.089 184.7
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.090 330.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.098 160.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.099 182.0
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.101 184.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.102 246.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.103 184.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.105 184.7
Ge (mp-32) <1 1 1> <0 0 1> 0.107 234.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.108 318.5
Al (mp-134) <1 1 1> <0 0 1> 0.108 86.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.115 182.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.117 184.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.120 98.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.120 197.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.121 184.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.73 J/m2 (0.05 eV/Å2)
Weighted work function Φ
2.74 eV
Shape factor η
5.13
Surface energy anisotropy αγ
0.032
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) 0.70, 0.04 2.91 0.18
(1012) 0.73, 0.05 2.72 0.59
(1010) 0.74, 0.05 2.73 0.14
(2021) 0.76, 0.05 2.91 0.00
(1011) 0.76, 0.05 2.65 0.00
(2130) 0.79, 0.05 2.56 0.07
(1120) 0.79, 0.05 2.52 0.02
(2131) 0.81, 0.05 2.54 0.00
(2241) 0.81, 0.05 2.42 0.00
(1121) 0.83, 0.05 2.48 0.00
(2112) 0.83, 0.05 2.61 0.00
(2132) 0.83, 0.05 2.52 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
49 17 11 0 0 0
17 49 11 -0 0 0
11 11 50 0 -0 0
0 -0 0 14 0 0
0 -0 -0 0 14 0
0 0 0 -0 0 16
Compliance Tensor Sij (10-12Pa-1)
23.8 -7.4 -3.5 0 0 0
-7.4 23.8 -3.5 0 0 0
-3.5 -3.5 21.6 0 0 0
0 0 0 69.7 0 0
0 0 0 0 69.7 0
0 0 0 0 0 62.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.23

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.929 37.020 1.412 0.767
pack_evans_james -4.929 37.019 0.157 1.595
vinet -4.929 37.018 1.420 2.398
tait -4.929 37.007 0.159 3.655
birch_euler -4.929 36.995 0.180 -1.306
pourier_tarantola -4.929 37.020 0.026 0.590
birch_lagrange -4.930 37.033 0.093 4.479
murnaghan -4.929 37.028 0.155 1.561
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMg14Sn (mp-1028265) 0.1473 0.029 3
Mg14AlCd (mp-1028221) 0.1464 0.015 3
LiMg14Al (mp-1028208) 0.1485 0.020 3
Mg14ZnCd (mp-1027888) 0.1471 0.019 3
Mg14CdSi (mp-1026704) 0.1483 0.045 3
Cr8Ni50Mo15W2 (mp-767372) 0.2148 0.030 4
CrFeCoNi (mp-1012640) 0.2539 0.060 4
CrFeCoNi (mp-1096923) 0.3638 0.132 4
Mg3In (mp-697180) 0.0431 0.004 2
MgAu3 (mp-30408) 0.0972 0.000 2
HfPd3 (mp-11453) 0.0561 0.000 2
ZrPd3 (mp-30842) 0.0744 0.000 2
HfPt3 (mp-11456) 0.0694 0.000 2
Pr (mp-38) 0.0170 0.007 1
Li (mp-976411) 0.0002 0.002 1
Na (mp-982370) 0.0115 0.003 1
Tc (mp-867351) 0.0076 0.010 1
Nd (mp-123) 0.0184 0.000 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: La
Final Energy/Atom
-4.9266 eV
Corrected Energy
-19.7064 eV
-19.7064 eV = -19.7064 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102655
  • 43573
  • 641380
  • 641382
Submitted by
User remarks:
  • Lanthanum
  • High pressure experimental phase

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)