material

Ca4Mg4Fe3H22

ID:

mp-644264

DOI:

10.17188/1280417


Tags: Tetracalcium tetramagnesium tris(hexadeuterioferrate(II)) tetradeuteride Calcium iron magnesium deuteride (4/3/4/22)

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
-0.511 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
2.49 g/cm3

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

Decomposes To
Stable
Band Gap
1.446 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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 232.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.002 126.4
Si (mp-149) <1 1 0> <1 1 0> 0.003 126.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.004 189.6
Cu (mp-30) <1 0 0> <1 0 0> 0.005 223.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.006 189.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.007 223.5
BN (mp-984) <0 0 1> <1 1 1> 0.009 309.6
InP (mp-20351) <1 0 0> <1 0 0> 0.012 178.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.013 178.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.014 309.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.015 77.4
Ni (mp-23) <1 0 0> <1 0 0> 0.016 223.5
Ge (mp-32) <1 1 0> <1 1 0> 0.018 189.6
Ge (mp-32) <1 1 1> <1 1 1> 0.018 232.2
Ni (mp-23) <1 1 0> <1 1 0> 0.020 189.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.028 232.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.033 252.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.039 89.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.040 189.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.040 232.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.040 223.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.041 309.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.042 44.7
WS2 (mp-224) <1 1 1> <1 1 0> 0.043 316.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.045 312.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.045 126.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.051 44.7
Mg (mp-153) <0 0 1> <1 1 0> 0.051 316.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.052 63.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.052 77.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.056 316.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.056 316.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.056 316.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.057 189.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.057 232.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.060 44.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.060 63.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.061 77.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.064 77.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.066 223.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.066 126.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.077 189.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.080 189.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.080 189.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.080 223.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.083 312.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.085 178.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.092 223.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.092 316.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 33 33 0 0 0
33 117 33 0 0 0
33 33 117 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.2 -2.2 0 0 0
-2.2 9.8 -2.2 0 0 0
-2.2 -2.2 9.8 0 0 0
0 0 0 22.2 0 0
0 0 0 0 22.2 0
0 0 0 0 0 22.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Mg_pv Fe_pv H
Final Energy/Atom
-3.8751 eV
Corrected Energy
-127.8790 eV
-127.8790 eV = -127.8790 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67568
  • 657720

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)