material

PrGe2

ID:

mp-11722

DOI:

10.17188/1188307

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

Tags: Praseodymium germanide (1/2) High pressure experimental phase

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
-0.620 eV

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

Energy Above Hull / Atom
0.042 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
Pr4Ge7 + Ge
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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 ↑ ↓

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]
AlN (mp-661) <0 0 1> <0 0 1> 176.0
AlN (mp-661) <1 0 0> <0 0 1> 299.2
AlN (mp-661) <1 0 1> <0 0 1> 299.2
AlN (mp-661) <1 1 0> <0 0 1> 369.6
AlN (mp-661) <1 1 1> <1 1 1> 196.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 158.4
GaAs (mp-2534) <1 0 0> <0 0 1> 158.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 158.4
GaN (mp-804) <0 0 1> <0 0 1> 246.4
GaN (mp-804) <1 0 0> <0 0 1> 264.0
GaN (mp-804) <1 0 1> <0 0 1> 211.2
GaN (mp-804) <1 1 0> <0 0 1> 316.8
GaN (mp-804) <1 1 1> <1 0 0> 272.8
KCl (mp-23193) <1 0 0> <0 0 1> 158.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 272.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 316.8
InAs (mp-20305) <1 0 0> <0 0 1> 158.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 158.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 140.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 369.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 316.8
CdS (mp-672) <0 0 1> <0 0 1> 123.2
CdS (mp-672) <1 0 0> <0 0 1> 88.0
CdS (mp-672) <1 0 1> <0 0 1> 193.6
LiF (mp-1138) <1 0 0> <0 0 1> 17.6
LiF (mp-1138) <1 1 0> <0 0 1> 123.2
LiF (mp-1138) <1 1 1> <0 0 1> 88.0
Te2W (mp-22693) <0 0 1> <0 0 1> 281.6
Te2W (mp-22693) <0 1 0> <0 0 1> 334.4
Te2W (mp-22693) <0 1 1> <1 1 0> 289.4
Te2W (mp-22693) <1 0 1> <1 0 0> 204.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 228.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 264.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 264.0
TePb (mp-19717) <1 0 0> <0 0 1> 88.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 193.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 334.4
Ag (mp-124) <1 0 0> <0 0 1> 17.6
Ag (mp-124) <1 1 0> <1 1 0> 96.5
Ag (mp-124) <1 1 1> <0 0 1> 88.0
GaSe (mp-1943) <0 0 1> <0 0 1> 316.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 352.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 228.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 264.0
Al (mp-134) <1 0 0> <0 0 1> 140.8
Al (mp-134) <1 1 0> <0 0 1> 369.6
BN (mp-984) <0 0 1> <1 1 0> 289.4
BN (mp-984) <1 0 0> <0 0 1> 228.8
BN (mp-984) <1 0 1> <1 0 0> 204.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 264.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 57 54 0 0 0
57 62 54 0 0 0
54 54 100 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
103.8 -87.2 -9 0 0 0
-87.2 103.8 -9 0 0 0
-9 -9 19.7 0 0 0
0 0 0 86.1 0 0
0 0 0 0 86.1 0
0 0 0 0 0 21.6
Shear Modulus GV
18 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
6.40
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UCoSi (mp-20811) 0.5677 0.082 3
EuZnGe (mp-1018702) 0.5622 0.101 3
NdSiGe (mp-1077182) 0.5368 0.044 3
LaAsRh (mp-10956) 0.5631 0.000 3
PrSiGe (mp-1077510) 0.4907 0.035 3
CeGe2 (mp-21055) 0.1342 0.000 2
PuGe2 (mp-1016) 0.1726 0.025 2
PrGe2 (mp-1077183) 0.2783 0.045 2
SmGe2 (mp-12750) 0.2647 0.079 2
CeGe2 (mp-917642) 0.1330 0.003 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: Ge_d Pr_3
Final Energy/Atom
-5.2967 eV
Corrected Energy
-31.7799 eV
-31.7799 eV = -31.7799 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637597
  • 76746
  • 637607
  • 658011
Submitted by
User remarks:
  • Praseodymium germanide (1/2)
  • High pressure experimental phase

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)