material

Ba(FeAs)2

ID:

mp-568961

DOI:

10.17188/1274845


Tags: Barium iron arsenide (1/2/2) Barium diiron arsenide Barium diiron diarsenide Barium diiron arsenide - nonmagnetic, hypothetical Barium diiron diarsenide - LT, HP

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
Non-magnetic
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
6.64 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
InP (mp-20351) <1 0 0> <0 0 1> 0.000 142.0
CdTe (mp-406) <1 0 0> <1 0 1> 0.002 263.3
InSb (mp-20012) <1 0 0> <1 0 1> 0.005 263.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.014 72.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.016 363.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.025 63.1
Mg (mp-153) <1 0 1> <1 0 0> 0.027 150.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.045 63.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.052 50.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.055 71.0
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.058 158.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.066 315.9
SiC (mp-11714) <1 0 0> <1 0 1> 0.073 158.0
Cu (mp-30) <1 1 0> <1 0 1> 0.075 315.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.077 210.6
GaN (mp-804) <1 1 0> <1 1 1> 0.079 145.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.082 221.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.085 158.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.085 142.0
C (mp-66) <1 0 0> <0 0 1> 0.089 63.1
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.120 251.1
Ag (mp-124) <1 1 0> <0 0 1> 0.121 268.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.121 213.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.124 63.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.135 15.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.136 142.0
GaN (mp-804) <1 0 1> <1 0 0> 0.137 150.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.137 173.6
GaN (mp-804) <0 0 1> <1 1 0> 0.137 71.0
Au (mp-81) <1 1 0> <0 0 1> 0.163 268.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.167 263.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.172 236.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.173 63.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.186 78.9
AlN (mp-661) <1 0 0> <1 0 0> 0.198 200.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.199 71.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.200 31.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.200 71.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.203 263.3
ZnO (mp-2133) <1 1 1> <1 1 1> 0.204 218.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.212 347.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.214 205.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.221 213.1
Cu (mp-30) <1 1 1> <1 1 1> 0.221 291.1
C (mp-48) <1 1 0> <1 0 0> 0.227 100.5
GaN (mp-804) <1 1 1> <1 1 1> 0.234 218.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.243 78.9
Au (mp-81) <1 0 0> <0 0 1> 0.249 142.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 49 57 -0 0 0
49 150 57 0 0 0
57 57 89 0 0 0
-0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
8.9 -1 -5.1 0 0 0
-1 8.9 -5.1 0 0 0
-5.1 -5.1 17.8 0 0 0
0 0 0 23.3 0 0
0 0 0 0 23.3 0
0 0 0 0 0 17.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Fe_pv As
Final Energy/Atom
-6.1703 eV
Corrected Energy
-30.8515 eV
-30.8515 eV = -30.8515 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180480
  • 180481
  • 166018
  • 166019
  • 166020
  • 180485
  • 180486
  • 180487
  • 180488
  • 180489
  • 180490
  • 180482
  • 180483
  • 180484
  • 182275
  • 182271
  • 609851
  • 182274
  • 182272
  • 169741
  • 169555
  • 182273
  • 180475
  • 180476
  • 180477
  • 180478
  • 180479

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)