material

Al3Os2
ID:

mp-16521
DOI:

10.17188/1191974

Tags: Aluminium osmium (3/2)

Material Details

Final Magnetic Moment
0.029 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
-0.489 eV

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

Energy Above Hull / Atom
0.017 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
10.98 g/cm3

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

Decomposes To
Al2Os + Os
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

Electronic Structure

Topological data for ICSD ID 58109 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.001 88.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 88.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.004 88.1
AlN (mp-661) <1 0 0> <0 0 1> 0.009 78.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.014 205.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.019 127.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.038 156.6
Ni (mp-23) <1 0 0> <0 0 1> 0.041 48.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.043 195.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.044 244.6
AlN (mp-661) <1 0 1> <0 0 1> 0.048 107.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.055 127.2
InP (mp-20351) <1 0 0> <0 0 1> 0.057 176.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.062 156.6
Ni (mp-23) <1 1 0> <0 0 1> 0.070 244.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.073 319.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.079 39.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.092 39.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.094 127.2
Al (mp-134) <1 1 0> <0 0 1> 0.097 254.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.111 223.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.116 244.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.124 205.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.133 254.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.135 303.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.147 39.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.148 137.0
AlN (mp-661) <0 0 1> <0 0 1> 0.149 68.5
Au (mp-81) <1 0 0> <0 0 1> 0.154 88.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.162 137.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.164 29.4
C (mp-66) <1 1 1> <0 0 1> 0.175 156.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.188 303.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.198 185.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.201 39.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.201 156.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.213 205.5
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.221 126.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.227 185.9
C (mp-48) <0 0 1> <0 0 1> 0.232 195.7
Cu (mp-30) <1 1 1> <0 0 1> 0.241 156.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.242 283.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.249 244.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.254 97.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.262 91.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.265 312.3
CdS (mp-672) <1 1 0> <0 0 1> 0.297 303.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.298 117.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.306 274.0
Te2W (mp-22693) <1 0 0> <0 0 1> 0.308 97.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
344 142 131 0 0 0
142 344 131 0 0 0
131 131 336 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.2 -1 0 0 0
-1.2 3.8 -1 0 0 0
-1 -1 3.8 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 7.3
Shear Modulus GV
114 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
113 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeAs (mp-1008927) 0.4242 0.296 3
LiFeP (mp-1008925) 0.7045 0.314 3
TiAu (mp-998972) 0.3560 0.000 2
Ti2Cu3 (mp-30599) 0.3398 0.046 2
Al3Ru2 (mp-1070580) 0.1888 0.000 2
U2Mo (mp-30789) 0.3208 0.069 2
Ti2Cu3 (mp-990243) 0.3433 0.046 2
Cu (mp-1010136) 0.6014 0.036 1
Mg (mp-1056351) 0.5705 0.029 1
Ca (mp-166) 0.5921 0.021 1
Ca (mp-1078638) 0.5995 0.019 1
Sc (mp-1064244) 0.4934 0.112 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: Al Os_pv
Final Energy/Atom
-7.2269 eV
Corrected Energy
-36.1346 eV
-36.1346 eV = -36.1346 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58109
Submitted by
User remarks:
  • Aluminium osmium (3/2)

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)