material

Sr(FeAs)2

ID:

mp-4488

DOI:

10.17188/1208187

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Strontium diiron arsenide - LT Strontium diiron diarsenide Iron strontium arsenide (2/1/2) Strontium diiron arsenide - HT Strontium diiron arsenide

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
-0.537 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
6.32 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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 78.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.000 157.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.019 130.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.021 268.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.025 63.1
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.038 244.0
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.040 230.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.041 184.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.045 63.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.046 130.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.046 189.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.052 46.2
PbS (mp-21276) <1 1 0> <1 1 1> 0.082 201.6
GaN (mp-804) <1 1 0> <1 1 0> 0.083 261.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.085 142.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.086 130.6
C (mp-66) <1 0 0> <0 0 1> 0.089 63.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.093 97.6
Au (mp-81) <1 0 0> <1 0 0> 0.096 138.5
Au (mp-81) <1 1 0> <1 1 0> 0.102 195.9
C (mp-48) <1 1 0> <0 0 1> 0.103 268.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.106 261.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.110 230.9
Ag (mp-124) <1 0 0> <1 0 0> 0.114 138.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.122 138.5
Ag (mp-124) <1 1 0> <1 1 0> 0.124 195.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.127 63.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.135 15.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.136 142.1
C (mp-66) <1 1 0> <1 1 0> 0.137 195.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.141 173.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.146 130.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.154 146.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.158 277.1
Mg (mp-153) <1 1 1> <1 1 1> 0.160 268.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.164 230.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.169 184.7
MgO (mp-1265) <1 1 0> <1 1 1> 0.171 201.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.174 63.1
AlN (mp-661) <0 0 1> <0 0 1> 0.175 315.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.176 236.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.178 46.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.190 78.9
Al (mp-134) <1 1 0> <1 0 0> 0.203 46.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.204 31.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.214 205.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.214 347.3
BN (mp-984) <1 1 0> <0 0 1> 0.235 331.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.248 78.9
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.255 134.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 54 58 -0 0 0
54 165 58 0 0 0
58 58 78 0 0 0
-0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
8.3 -0.7 -5.7 0 0 0
-0.7 8.3 -5.7 0 0 0
-5.7 -5.7 21.5 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 15.1
Shear Modulus GV
46 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Fe_pv As Sr_sv
Final Energy/Atom
-6.1218 eV
Corrected Energy
-30.6090 eV
-30.6090 eV = -30.6090 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163208
  • 163209
  • 181993
  • 182330
  • 163869
  • 610527

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)