material

BaGe3Pt

ID:

mp-22346

DOI:

10.17188/1197576


Tags: Barium platinum trigermanium High pressure experimental phase Barium platinum germanide (1/1/3)

Material Details

Final Magnetic Moment
-0.001 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
-0.637 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
8.21 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
I4mm [107]
Hall
I 4 2
Point Group
4mm
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.009 192.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.014 192.0
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.015 214.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.017 192.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.019 106.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.022 277.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.025 144.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.032 192.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.037 96.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.038 136.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.039 149.3
GaN (mp-804) <1 1 0> <1 0 1> 0.040 263.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.041 128.0
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.042 214.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.045 320.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.048 96.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.058 192.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.067 42.7
Mg (mp-153) <1 1 0> <1 1 0> 0.069 204.5
C (mp-48) <1 0 1> <0 0 1> 0.076 320.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.080 170.7
CdS (mp-672) <1 0 1> <0 0 1> 0.093 362.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.094 277.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.103 234.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.106 298.6
AlN (mp-661) <1 1 1> <1 0 1> 0.107 316.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.109 263.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.112 341.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.121 144.6
C (mp-66) <1 1 0> <0 0 1> 0.123 341.3
Ag (mp-124) <1 0 0> <0 0 1> 0.123 85.3
NaCl (mp-22862) <1 1 0> <1 0 1> 0.124 316.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.124 21.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.148 263.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.154 277.3
AlN (mp-661) <0 0 1> <1 0 1> 0.165 316.2
GaN (mp-804) <1 0 0> <1 1 0> 0.168 68.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.191 277.3
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.202 142.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.208 149.3
BN (mp-984) <1 0 0> <1 1 1> 0.208 285.7
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.210 144.6
Cu (mp-30) <1 0 0> <0 0 1> 0.218 106.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.218 192.0
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.221 263.5
Au (mp-81) <1 0 0> <0 0 1> 0.230 85.3
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.233 214.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.238 241.0
C (mp-48) <1 0 0> <0 0 1> 0.241 234.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.244 337.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 47 52 0 0 0
47 125 52 0 0 0
52 52 121 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.5 -3.4 0 0 0
-2.5 10.4 -3.4 0 0 0
-3.4 -3.4 11.2 0 0 0
0 0 0 23.6 0 0
0 0 0 0 23.6 0
0 0 0 0 0 24.9
Shear Modulus GV
40 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuGe3Pt (mp-991740) 0.0876 0.051 3
BaSn3Au (mp-1068048) 0.1261 0.000 3
ThSi3Ir (mp-1068869) 0.1540 0.000 3
EuGe3Pt (mp-19763) 0.0807 0.000 3
LaSi3Rh (mp-1070124) 0.1485 0.000 3
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 Ba_sv Pt
Final Energy/Atom
-5.0070 eV
Corrected Energy
-25.0349 eV
-25.0349 eV = -25.0349 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 174262
  • 409867
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium platinum germanide (1/1/3)

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)