material

Y(Al2Cr)4

ID:

mp-30177

DOI:

10.17188/1204593


Tags: Aluminium chromium yttrium (8/4/1)

Material Details

Final Magnetic Moment
2.416 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
-0.216 eV

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

Energy Above Hull / Atom
0.008 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
4.24 g/cm3

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

Decomposes To
YAl3 + Al3Cr + AlCr2
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]
C (mp-66) <1 1 0> <1 0 0> 0.005 90.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.009 270.4
InP (mp-20351) <1 0 0> <0 0 1> 0.009 318.2
C (mp-48) <0 0 1> <1 0 1> 0.011 274.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.016 318.2
Ni (mp-23) <1 0 0> <0 0 1> 0.021 159.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.031 79.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.037 79.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.044 318.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.048 159.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.054 318.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.061 225.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.099 315.5
BN (mp-984) <1 0 1> <1 1 1> 0.128 101.9
GaN (mp-804) <1 0 1> <1 1 0> 0.133 191.2
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.140 127.5
Au (mp-81) <1 1 1> <1 0 0> 0.142 90.1
Ag (mp-124) <1 1 1> <1 0 0> 0.143 90.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.147 270.4
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.152 203.9
Cu (mp-30) <1 1 1> <1 0 0> 0.153 45.1
AlN (mp-661) <1 0 0> <1 1 0> 0.154 63.7
Au (mp-81) <1 0 0> <0 0 1> 0.167 159.1
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.169 274.3
PbSe (mp-2201) <1 1 1> <1 0 0> 0.176 135.2
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.183 274.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.185 135.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.186 135.2
AlN (mp-661) <1 1 0> <1 0 0> 0.187 135.2
GaSb (mp-1156) <1 1 1> <1 0 0> 0.207 135.2
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.224 135.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.224 159.1
CdSe (mp-2691) <1 1 1> <1 0 0> 0.239 135.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.256 318.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.257 274.3
CdS (mp-672) <1 0 0> <1 1 0> 0.267 255.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.268 90.1
Ag (mp-124) <1 1 0> <1 0 0> 0.271 315.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.277 45.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.280 135.2
BN (mp-984) <1 0 0> <1 1 0> 0.292 191.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.304 318.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.306 191.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.310 191.2
AlN (mp-661) <1 0 1> <1 0 0> 0.323 315.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.323 318.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.352 270.4
Cu (mp-30) <1 0 0> <1 0 0> 0.354 315.5
Au (mp-81) <1 1 0> <1 0 0> 0.363 315.5
MgO (mp-1265) <1 0 0> <1 1 0> 0.368 318.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 73 73 0 0 0
73 251 31 0 0 0
73 31 251 0 0 0
0 0 0 58 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.4 -1.4 0 0 0
-1.4 4.4 -0.1 0 0 0
-1.4 -0.1 4.4 0 0 0
0 0 0 17.1 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
80 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv Y_sv
Final Energy/Atom
-5.9858 eV
Corrected Energy
-77.8148 eV
-77.8148 eV = -77.8148 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57664
  • 606869

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)