material

Sr(CoAs)2

ID:

mp-571203

DOI:

10.17188/1276137


Tags: Cobalt strontium arsenide (2/1/2)

Material Details

Final Magnetic Moment
1.038 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.612 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
6.37 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
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]
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.001 157.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.001 132.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 78.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.009 132.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.016 132.0
C (mp-66) <1 1 0> <1 1 0> 0.020 198.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.032 63.0
GaN (mp-804) <1 1 0> <1 1 0> 0.032 264.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.034 132.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.034 233.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.041 189.1
Au (mp-81) <1 1 0> <1 1 0> 0.046 198.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.048 46.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.052 63.0
Au (mp-81) <1 0 0> <1 0 0> 0.055 140.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.056 264.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.059 264.0
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.078 98.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.080 63.0
InP (mp-20351) <1 1 0> <1 1 0> 0.081 198.0
InP (mp-20351) <1 0 0> <1 0 0> 0.081 140.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.088 141.8
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.089 233.4
C (mp-66) <1 0 0> <0 0 1> 0.092 63.0
Ag (mp-124) <1 1 0> <1 1 0> 0.095 198.0
C (mp-48) <1 1 0> <0 0 1> 0.096 267.9
Ag (mp-124) <1 0 0> <1 0 0> 0.110 140.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.111 280.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.116 236.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.118 173.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.124 78.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.133 15.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.134 31.5
AlN (mp-661) <0 0 1> <0 0 1> 0.139 315.2
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.152 246.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.159 140.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.166 78.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.168 63.0
Mg (mp-153) <1 1 0> <1 1 0> 0.180 264.0
GaN (mp-804) <1 1 1> <1 1 1> 0.180 271.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.184 132.0
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.198 271.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.198 346.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.201 63.0
AlN (mp-661) <1 0 0> <1 0 1> 0.201 246.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.203 204.9
BN (mp-984) <1 0 1> <0 0 1> 0.203 204.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.203 78.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.216 147.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.240 330.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 27 59 0 0 0
27 145 59 0 0 0
59 59 76 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
10.6 2.1 -9.9 0 0 0
2.1 10.6 -9.9 0 0 0
-9.9 -9.9 28.7 0 0 0
0 0 0 27.6 0 0
0 0 0 0 27.6 0
0 0 0 0 0 24.7
Shear Modulus GV
37 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Co As
Final Energy/Atom
-5.6564 eV
Corrected Energy
-28.2822 eV
-28.2822 eV = -28.2822 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 610122

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)