material

GdGeRu
ID:

mp-19714
DOI:

10.17188/1194924

Tags: High pressure experimental phase Gadolinium ruthenium germanide (1/1/1)

Material Details

Final Magnetic Moment
-28.798 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
-0.690 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
9.52 g/cm3

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

Decomposes To
Stable
Band Gap
0.025 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
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%)

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) <1 0 0> <0 0 1> 289.2
AlN (mp-661) <1 1 0> <0 1 0> 290.7
AlN (mp-661) <1 1 1> <0 0 1> 224.9
GaAs (mp-2534) <1 0 0> <1 0 0> 256.9
GaN (mp-804) <0 0 1> <0 0 1> 160.7
GaN (mp-804) <1 0 0> <0 0 1> 192.8
GaN (mp-804) <1 0 1> <0 1 1> 318.9
GaN (mp-804) <1 1 0> <0 0 1> 289.2
GaN (mp-804) <1 1 1> <1 0 0> 256.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 256.9
SiO2 (mp-6930) <1 0 0> <0 1 1> 227.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 257.0
SiO2 (mp-6930) <1 1 0> <1 0 1> 181.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 303.0
KCl (mp-23193) <1 0 0> <1 0 0> 205.5
KCl (mp-23193) <1 1 0> <0 0 1> 289.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 256.9
DyScO3 (mp-31120) <0 1 1> <0 1 1> 227.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 224.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 256.9
InAs (mp-20305) <1 0 0> <0 0 1> 192.8
InAs (mp-20305) <1 1 0> <0 1 1> 273.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 256.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 205.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 353.4
KTaO3 (mp-3614) <1 1 1> <0 1 1> 227.8
CdS (mp-672) <0 0 1> <1 0 1> 60.6
CdS (mp-672) <1 0 0> <0 0 1> 224.9
CdS (mp-672) <1 1 0> <0 0 1> 96.4
CdS (mp-672) <1 1 1> <0 0 1> 257.0
LiF (mp-1138) <1 1 0> <0 0 1> 353.4
LiF (mp-1138) <1 1 1> <1 1 1> 206.0
Te2W (mp-22693) <0 0 1> <1 0 1> 181.8
Te2W (mp-22693) <0 1 0> <0 0 1> 224.9
Te2W (mp-22693) <1 1 0> <0 0 1> 224.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 51.4
YVO4 (mp-19133) <1 0 0> <1 0 1> 181.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 205.5
YVO4 (mp-19133) <1 1 0> <0 1 1> 318.9
TePb (mp-19717) <1 0 0> <1 0 0> 205.5
AlN (mp-661) <0 0 1> <0 1 1> 136.7
AlN (mp-661) <1 0 0> <1 0 0> 154.1
AlN (mp-661) <1 0 1> <0 1 0> 193.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 256.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 289.2
BaF2 (mp-1029) <1 0 0> <0 1 0> 193.8
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 136.7
Bi2Te3 (mp-34202) <1 0 0> <0 1 1> 136.7
GaSe (mp-1943) <0 0 1> <0 0 1> 353.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 224.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pb2ClOF (mp-23104) 0.7209 0.000 4
Ta2Se (mp-8732) 0.6368 0.000 2
Ta3Ge (mp-17728) 0.6452 0.014 2
Mg2Hg (mp-30719) 0.6829 0.000 2
Hf3Sb (mp-15964) 0.6682 0.000 2
PbCl2 (mp-619071) 0.6120 0.038 2
TbSiRu (mp-20645) 0.2185 0.000 3
DySiRu (mp-19873) 0.2248 0.000 3
SmGeRu (mp-20655) 0.0952 0.012 3
DyGeRu (mp-19986) 0.2079 0.000 3
TbGeRu (mp-21310) 0.1603 0.000 3
Rb (mp-640416) 0.7286 0.032 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d Ru_pv Gd
Final Energy/Atom
-10.0219 eV
Corrected Energy
-120.2628 eV
-120.2628 eV = -120.2628 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 85911
  • 85936
  • 419793
Submitted by
User remarks:
  • High pressure experimental phase
  • Gadolinium ruthenium germanide (1/1/1)

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)