material

MgCuAs

ID:

mp-4083

DOI:

10.17188/1207833


Tags: Copper(I) magnesium arsenide Copper magnesium arsenide (1/1/1)

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
-0.356 eV

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

Energy Above Hull / Atom
0.005 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
5.36 g/cm3

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

Decomposes To
MgCuAs
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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 144.0
C (mp-66) <1 0 0> <0 0 1> 0.001 64.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.003 144.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.004 71.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.004 50.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.008 64.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.010 208.0
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.011 273.8
BN (mp-984) <1 0 1> <1 0 0> 0.011 100.9
GaN (mp-804) <1 0 0> <1 1 1> 0.018 117.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 144.0
Mg (mp-153) <1 0 0> <1 1 1> 0.019 117.3
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.027 107.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.029 64.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.032 328.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.034 356.9
AlN (mp-661) <1 0 0> <1 0 0> 0.036 126.2
CdS (mp-672) <1 1 1> <0 0 1> 0.036 208.0
Au (mp-81) <1 1 0> <0 0 1> 0.050 272.0
Cu (mp-30) <1 1 1> <1 0 0> 0.053 227.1
C (mp-48) <0 0 1> <1 1 0> 0.054 178.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.054 144.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.058 195.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.062 32.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.064 32.0
C (mp-66) <1 1 0> <1 1 1> 0.064 273.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.064 89.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.065 119.5
Te2W (mp-22693) <1 0 1> <1 0 0> 0.068 100.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.068 277.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.068 64.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.070 80.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.070 227.1
Ag (mp-124) <1 1 0> <0 0 1> 0.080 272.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.081 160.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.084 224.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.084 224.0
InP (mp-20351) <1 0 0> <0 0 1> 0.085 144.0
Mg (mp-153) <1 0 1> <1 0 0> 0.088 75.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.097 178.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.100 48.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.100 48.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.100 16.0
C (mp-48) <1 1 1> <1 0 1> 0.102 239.0
Ni (mp-23) <1 1 1> <0 0 1> 0.103 336.0
BN (mp-984) <0 0 1> <1 0 1> 0.104 149.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.106 144.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.119 156.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.120 285.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 24 58 0 0 0
24 135 58 0 0 0
58 58 127 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
9.3 0.2 -4.3 0 0 0
0.2 9.3 -4.3 0 0 0
-4.3 -4.3 11.8 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 77.7
Shear Modulus GV
36 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cu_pv As
Final Energy/Atom
-3.8064 eV
Corrected Energy
-22.8387 eV
-22.8387 eV = -22.8387 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42324
  • 610335

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)