material

YCuAs2

ID:

mp-10991

DOI:

10.17188/1187502


Tags: Yttrium copper(I) arsenide (1/1/2)

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
-0.819 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
6.62 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 76.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 198.5
C (mp-48) <1 1 0> <1 0 1> 0.002 166.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.003 76.3
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.007 284.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 168.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 168.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.009 61.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.009 30.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.015 137.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.016 54.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.016 76.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.022 137.4
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.029 208.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.035 30.5
Mg (mp-153) <0 0 1> <0 0 1> 0.036 168.0
Ni (mp-23) <1 0 0> <0 0 1> 0.038 61.1
Ag (mp-124) <1 0 0> <0 0 1> 0.040 137.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.042 320.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.043 213.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.056 219.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.066 213.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.082 54.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.085 76.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.086 310.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.087 61.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.110 155.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.110 259.6
Au (mp-81) <1 0 0> <0 0 1> 0.113 137.4
Si (mp-149) <1 1 0> <0 0 1> 0.114 213.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.118 76.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.119 291.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.121 213.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.124 213.8
C (mp-48) <1 1 1> <1 0 1> 0.126 166.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.127 168.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.131 271.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.133 290.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.135 349.3
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.144 227.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.146 152.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.155 30.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.161 305.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.167 290.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.168 76.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.178 274.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.179 54.9
BN (mp-984) <1 0 1> <0 0 1> 0.182 198.5
LiF (mp-1138) <1 1 1> <1 0 0> 0.183 116.4
CdS (mp-672) <1 1 1> <1 0 1> 0.184 208.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 64 55 0 0 0
64 166 55 0 0 0
55 55 132 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.2 -2.3 0 0 0
-2.2 7.6 -2.3 0 0 0
-2.3 -2.3 9.5 0 0 0
0 0 0 23.1 0 0
0 0 0 0 23.1 0
0 0 0 0 0 16.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As Y_sv
Final Energy/Atom
-5.7901 eV
Corrected Energy
-46.3206 eV
-46.3206 eV = -46.3206 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 412550

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)