material

DyAsO4

ID:

mp-5632

DOI:

10.17188/1272398


Tags: Dysprosium arsenate(V) - LT Dysprosium arsenate(V)

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
-2.867 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
6.15 g/cm3

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

Decomposes To
Stable
Band Gap
3.628 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <0 0 1> 0.001 204.7
C (mp-66) <1 0 0> <0 0 1> 0.001 51.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.009 255.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.021 136.5
Mg (mp-153) <1 0 1> <1 0 0> 0.024 227.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.028 255.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.029 153.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.034 318.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.039 136.5
MgO (mp-1265) <1 0 0> <1 0 1> 0.042 273.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.051 137.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.063 255.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.065 255.9
C (mp-48) <1 0 1> <1 1 0> 0.065 321.8
ZnO (mp-2133) <0 0 1> <1 0 1> 0.070 205.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.074 255.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.079 64.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.090 153.5
BN (mp-984) <1 0 0> <0 0 1> 0.090 153.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.091 255.9
SiC (mp-11714) <1 1 0> <1 1 1> 0.107 164.4
C (mp-66) <1 1 0> <0 0 1> 0.109 255.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.113 45.5
Ni (mp-23) <1 1 1> <0 0 1> 0.124 255.9
CdS (mp-672) <1 0 0> <1 1 0> 0.131 257.4
YVO4 (mp-19133) <1 1 1> <1 1 1> 0.132 82.2
Al (mp-134) <1 1 1> <0 0 1> 0.139 255.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.141 255.9
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.141 246.7
GaN (mp-804) <1 0 1> <1 0 0> 0.144 227.5
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.147 273.9
AlN (mp-661) <1 0 1> <1 1 1> 0.152 246.7
Te2W (mp-22693) <1 0 0> <1 1 0> 0.156 193.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.162 204.7
AlN (mp-661) <1 1 1> <1 0 0> 0.165 227.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.169 257.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.170 255.9
GaN (mp-804) <0 0 1> <1 0 0> 0.174 318.5
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.176 68.5
Te2W (mp-22693) <1 1 1> <1 0 0> 0.183 227.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.189 318.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.195 321.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.196 321.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.201 255.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.209 227.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.210 255.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.211 255.9
BN (mp-984) <1 0 1> <1 1 0> 0.215 257.4
Al (mp-134) <1 0 0> <0 0 1> 0.222 255.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.243 51.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 88 88 0 0 0
88 223 37 0 0 -0
88 37 223 0 0 0
0 0 0 20 0 0
0 0 0 0 59 0
0 -0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.4 -1.4 0 0 0
-1.4 5.1 -0.3 0 0 0
-1.4 -0.3 5.1 0 0 0
0 0 0 50.5 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Shear Modulus GV
63 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.85
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O As Dy_3
Final Energy/Atom
-7.2317 eV
Corrected Energy
-92.3982 eV
-92.3982 eV = -86.7799 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16512
  • 16513
  • 16514
  • 200228
  • 200229

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)