material

BaAl4

ID:

mp-1903

DOI:

10.17188/1193815


Tags: Aluminum barium (4/1)

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
Unknown
Formation Energy / Atom
-0.235 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
3.43 g/cm3

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

Decomposes To
Stable
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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Cu (mp-30) <1 0 0> <0 0 1> 0.000 104.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 188.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.002 104.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.002 272.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.010 83.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.014 272.3
BN (mp-984) <1 1 1> <0 0 1> 0.023 272.3
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.033 280.1
Ge (mp-32) <1 0 0> <0 0 1> 0.034 167.6
GaN (mp-804) <1 0 1> <1 1 1> 0.034 76.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.039 272.3
AlN (mp-661) <0 0 1> <1 1 0> 0.042 220.4
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.043 280.1
BN (mp-984) <0 0 1> <1 1 0> 0.049 147.0
C (mp-48) <0 0 1> <1 1 0> 0.049 73.5
Si (mp-149) <1 0 0> <0 0 1> 0.055 272.3
AlN (mp-661) <1 1 1> <1 0 0> 0.056 311.7
C (mp-48) <1 1 1> <1 1 1> 0.059 305.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.060 272.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.062 280.1
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.067 229.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.068 311.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.069 104.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.075 167.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.078 188.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.078 259.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.079 356.1
GaN (mp-804) <1 1 0> <1 0 0> 0.083 259.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.091 188.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.092 305.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.094 167.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.106 293.2
C (mp-48) <1 0 0> <0 0 1> 0.107 230.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.109 167.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.116 220.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.120 293.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.131 259.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.133 335.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.146 147.0
Ni (mp-23) <1 1 1> <1 1 0> 0.149 147.0
Ni (mp-23) <1 1 0> <0 0 1> 0.153 335.1
C (mp-48) <1 1 0> <1 1 1> 0.157 305.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.161 251.3
Mg (mp-153) <1 0 1> <1 1 1> 0.163 76.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.168 167.6
Te2W (mp-22693) <0 0 1> <1 1 1> 0.180 152.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.180 220.4
C (mp-48) <1 0 1> <0 0 1> 0.184 314.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.191 188.5
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.194 125.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 27 31 0 0 0
27 87 31 0 0 0
31 31 108 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
13.6 -3.2 -3 0 0 0
-3.2 13.6 -3 0 0 0
-3 -3 11 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 27
Shear Modulus GV
35 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Ba_sv
Final Energy/Atom
-3.6190 eV
Corrected Energy
-18.0951 eV
-18.0951 eV = -18.0951 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57513
  • 606140
  • 606141

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)