material

Al23B50

ID:

mp-530274

DOI:

10.17188/1263220


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
-0.057 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
3.04 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <1 0 0> <0 1 -1> 0.023 83.1
LiAlO2 (mp-3427) <1 0 0> <0 1 -1> 0.025 166.2
GaN (mp-804) <1 0 1> <0 0 1> 0.036 246.8
GaN (mp-804) <0 0 1> <1 -1 -1> 0.045 258.3
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.084 186.5
C (mp-66) <1 0 0> <0 0 1> 0.094 308.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.104 257.6
Ni (mp-23) <1 1 0> <0 0 1> 0.107 123.4
Al (mp-134) <1 0 0> <0 0 1> 0.108 246.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.145 246.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.154 185.1
Te2W (mp-22693) <0 0 1> <0 0 1> 0.171 246.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.181 185.1
SiC (mp-11714) <1 0 0> <0 1 -1> 0.181 249.3
SiC (mp-7631) <0 0 1> <0 1 0> 0.181 315.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.182 315.9
GaN (mp-804) <1 1 1> <0 0 1> 0.190 61.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.193 308.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.196 308.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.218 254.3
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.219 93.3
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.225 93.3
GaN (mp-804) <1 0 0> <0 1 -1> 0.247 83.1
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.251 308.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.253 246.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.269 93.3
Ni (mp-23) <1 0 0> <1 1 0> 0.270 257.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.274 308.5
MgO (mp-1265) <1 1 0> <0 1 1> 0.284 279.8
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.287 189.6
MgF2 (mp-1249) <1 1 0> <1 -1 1> 0.289 265.7
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.294 93.3
ZnSe (mp-1190) <1 1 0> <1 0 -1> 0.302 231.5
Cu (mp-30) <1 1 1> <0 1 0> 0.304 315.9
C (mp-48) <1 0 1> <1 1 0> 0.316 257.6
NaCl (mp-22862) <1 1 0> <1 0 -1> 0.325 231.5
GaAs (mp-2534) <1 1 0> <1 0 -1> 0.335 231.5
Cu (mp-30) <1 0 0> <0 0 1> 0.344 308.5
AlN (mp-661) <1 1 1> <1 1 0> 0.353 257.6
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.361 315.9
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.364 93.3
SiC (mp-8062) <1 1 0> <0 1 1> 0.367 186.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.374 308.5
KCl (mp-23193) <1 1 1> <0 1 1> 0.380 279.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.381 308.5
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.395 315.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.398 308.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.400 252.8
Ge (mp-32) <1 1 0> <1 0 -1> 0.411 231.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.413 246.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 129 122 81 -30 -32
129 375 88 -78 35 -102
122 88 376 -67 -99 47
81 -78 -67 193 19 10
-30 35 -99 19 203 58
-32 -102 47 10 58 196
Compliance Tensor Sij (10-12Pa-1)
7.8 -3.3 -2.5 -5.5 1 0.2
-3.3 6.2 -1.1 3.6 -3.5 3.8
-2.5 -1.1 5.4 2.3 3.2 -3.3
-5.5 3.6 2.3 9.8 -1.3 0.3
1 -3.5 3.2 -1.3 8.8 -4.9
0.2 3.8 -3.3 0.3 -4.9 9.3
Shear Modulus GV
165 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
5.41
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Al B
Final Energy/Atom
-5.8124 eV
Corrected Energy
-424.3083 eV
-424.3083 eV = -424.3083 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)