material

GdSi2

ID:

mp-20125

DOI:

10.17188/1195270


Tags: High pressure experimental phase Gadolinium silicon (1/2) Gadolinium silicide (1/2)

Material Details

Final Magnetic Moment
-6.645 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
-0.559 eV

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

Energy Above Hull / Atom
0.026 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
6.07 g/cm3

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

Decomposes To
GdSi2
Band Gap
0.014 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 101.5
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 285.3
AlN (mp-661) <1 0 0> <1 0 1> 109.7
AlN (mp-661) <1 1 0> <1 0 1> 241.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 148.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 290.0
GaAs (mp-2534) <1 1 0> <1 1 0> 228.2
GaAs (mp-2534) <1 1 1> <1 1 0> 57.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 217.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 275.5
GaN (mp-804) <0 0 1> <1 1 1> 64.0
GaN (mp-804) <1 0 0> <0 0 1> 217.5
GaN (mp-804) <1 1 0> <1 0 1> 87.8
SiO2 (mp-6930) <1 0 0> <1 1 1> 256.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 171.1
KCl (mp-23193) <1 0 0> <1 0 0> 82.3
KCl (mp-23193) <1 1 1> <0 0 1> 275.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 228.2
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 247.0
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 247.0
AlN (mp-661) <0 0 1> <0 0 1> 58.0
AlN (mp-661) <1 0 1> <1 0 0> 214.1
AlN (mp-661) <1 1 1> <1 0 1> 109.7
GaAs (mp-2534) <1 0 0> <1 1 0> 228.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 82.3
GaN (mp-804) <1 0 1> <1 1 0> 256.7
GaN (mp-804) <1 1 1> <1 0 0> 214.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 188.5
SiO2 (mp-6930) <1 1 0> <1 0 1> 285.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 261.0
DyScO3 (mp-31120) <0 0 1> <1 0 1> 241.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 131.8
DyScO3 (mp-31120) <0 1 1> <1 1 1> 224.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 228.2
DyScO3 (mp-31120) <1 0 1> <1 1 1> 224.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 65.9
DyScO3 (mp-31120) <1 1 1> <1 0 1> 285.3
InAs (mp-20305) <1 0 0> <1 0 0> 148.2
InAs (mp-20305) <1 1 0> <0 0 1> 217.5
InAs (mp-20305) <1 1 1> <0 0 1> 188.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 228.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 228.2
ZnSe (mp-1190) <1 1 1> <1 1 0> 57.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 16.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 114.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 188.5
CdS (mp-672) <0 0 1> <0 0 1> 14.5
CdS (mp-672) <1 0 0> <1 0 0> 82.3
CdS (mp-672) <1 0 1> <0 0 1> 159.5
CdS (mp-672) <1 1 0> <1 1 0> 142.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 116 44 0 0 0
116 98 44 0 0 0
44 44 104 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 -9
Compliance Tensor Sij (10-12Pa-1)
-25.4 31.1 -2.4 0 0 0
31.1 -25.4 -2.4 0 0 0
-2.4 -2.4 11.6 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 -113.1
Shear Modulus GV
29 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
-30 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
-0 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
-9.80
Poisson's Ratio
0.50

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PrHSe (mp-1025029) 0.0159 0.000 3
EuCuAs (mp-22277) 0.0115 0.000 3
YbCuSi (mp-8124) 0.0160 0.007 3
CeHSe (mp-24011) 0.0160 0.000 3
EuZnSi (mp-21234) 0.0090 0.000 3
MnB2 (mp-1000769) 0.0092 0.093 2
BeB2 (mp-1009823) 0.0070 0.126 2
MnB2 (mp-585) 0.0006 0.093 2
YGa2 (mp-1914) 0.0136 0.000 2
GdGa2 (mp-19773) 0.0041 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Gd
Final Energy/Atom
-8.8748 eV
Corrected Energy
-26.6244 eV
-26.6244 eV = -26.6244 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 636421
  • 53633
  • 636450
Submitted by
User remarks:
  • High pressure experimental phase
  • Gadolinium silicon (1/2)

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)