material

Ba(LaSe2)2

ID:

mp-37741

DOI:

10.17188/1207409


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
-2.034 eV

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

Energy Above Hull / Atom
0.002 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
6.00 g/cm3

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

Decomposes To
La2Se3 + BaSe
Band Gap
1.881 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <1 1 0> <1 0 0> -0.688 260.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> -0.625 260.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> -0.504 260.0
MgF2 (mp-1249) <1 1 1> <1 1 0> -0.251 122.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> -0.235 260.0
InP (mp-20351) <1 0 0> <1 0 0> -0.221 173.3
LiTaO3 (mp-3666) <1 1 1> <1 0 0> -0.180 260.0
MgF2 (mp-1249) <0 0 1> <1 0 0> -0.135 86.7
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.130 260.0
InSb (mp-20012) <1 1 0> <1 1 0> -0.119 122.6
InSb (mp-20012) <1 0 0> <1 0 0> -0.117 86.7
CdTe (mp-406) <1 1 0> <1 1 0> -0.105 122.6
CdTe (mp-406) <1 0 0> <1 0 0> -0.103 86.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> -0.066 122.6
YAlO3 (mp-3792) <0 1 1> <1 1 0> -0.060 245.1
Au (mp-81) <1 0 0> <1 0 0> -0.014 86.7
GaSe (mp-1943) <0 0 1> <1 1 1> -0.009 150.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.011 150.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 86.7
Ag (mp-124) <1 0 0> <1 0 0> 0.015 86.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.019 122.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.023 86.7
Ni (mp-23) <1 1 1> <1 1 1> 0.023 150.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.023 245.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.026 245.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.026 122.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.026 173.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.029 86.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.047 245.9
AlN (mp-661) <1 1 0> <1 1 0> 0.058 245.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.217 260.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.225 245.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.277 261.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.304 261.6
Si (mp-149) <1 1 1> <0 0 1> 0.308 261.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.312 261.6
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.339 245.1
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.377 245.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.428 260.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.442 245.1
Al (mp-134) <1 0 0> <1 1 0> 0.546 245.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.628 174.4
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.651 260.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.750 173.3
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.765 122.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.932 260.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.966 260.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-87 -47 -47 0 0 0
-47 95 31 0 0 0
-47 31 95 0 0 0
0 0 0 20 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
-8.2 -3 -3 0 0 0
-3 10.6 -4.9 0 0 0
-3 -4.9 10.6 0 0 0
0 0 0 50.6 0 0
0 0 0 0 45.2 0
0 0 0 0 0 45.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
-2 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
-110 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
-56 GPa
Elastic Anisotropy
-1.84
Poisson's Ratio
0.78

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Np3Se4 (mp-570181) 0.3705 0.000 2
Yb4Bi3 (mp-23310) 0.3713 0.000 2
Ti4As3 (mp-567082) 0.3712 0.000 2
Nd3S4 (mp-2656) 0.3710 0.035 2
Gd3Se4 (mp-672292) 0.3709 0.000 2
Ba(PrSe2)2 (mp-33606) 0.0782 0.009 3
Ba(NdSe2)2 (mp-36007) 0.1224 0.015 3
Ba(PrS2)2 (mp-36223) 0.1240 0.020 3
Ba(LaS2)2 (mp-33615) 0.0567 0.013 3
Nd2PbS4 (mp-675620) 0.1348 0.032 3
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: Ba_sv La Se
Final Energy/Atom
-5.7165 eV
Corrected Energy
-80.0306 eV
-80.0306 eV = -80.0306 eV (uncorrected energy)

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)