material

BaMgGe

ID:

mp-754515

DOI:

10.17188/1289454


Tags: Barium magnesium germanide 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
-0.533 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
4.43 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 22.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.001 217.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.004 44.1
Ni (mp-23) <1 0 0> <0 0 1> 0.006 110.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.007 44.1
InP (mp-20351) <1 0 0> <0 0 1> 0.009 176.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.011 43.4
TePb (mp-19717) <1 1 0> <1 0 1> 0.011 303.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.013 110.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.014 198.6
Ni (mp-23) <1 1 1> <1 1 1> 0.023 171.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.026 110.3
ZnO (mp-2133) <1 1 1> <1 1 1> 0.034 286.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.036 158.6
GaN (mp-804) <1 1 1> <1 0 0> 0.040 336.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.043 186.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.047 336.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.050 198.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.051 224.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.051 154.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.051 154.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.054 186.9
Au (mp-81) <1 0 0> <1 0 1> 0.055 86.8
AlN (mp-661) <0 0 1> <0 0 1> 0.056 176.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.058 242.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.058 186.9
Cu (mp-30) <1 1 0> <1 1 0> 0.059 317.1
Ag (mp-124) <1 0 0> <1 0 1> 0.062 86.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.068 158.6
BN (mp-984) <0 0 1> <1 1 0> 0.069 211.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.070 186.9
CdS (mp-672) <1 0 0> <1 1 0> 0.084 317.1
NaCl (mp-22862) <1 1 1> <1 0 0> 0.085 112.1
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.086 130.2
GaN (mp-804) <0 0 1> <1 0 0> 0.090 224.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.090 286.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.090 217.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.091 110.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.091 158.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.094 299.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.095 171.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.096 130.2
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.100 260.4
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.107 347.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.113 224.2
Mg (mp-153) <1 0 1> <1 1 0> 0.114 317.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.122 261.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.123 186.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.123 264.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.124 110.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 12 21 0 0 0
12 71 21 0 0 0
21 21 46 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
16.2 -0.7 -7 0 0 0
-0.7 16.2 -7 0 0 0
-7 -7 27.9 0 0 0
0 0 0 50.7 0 0
0 0 0 0 50.7 0
0 0 0 0 0 29.5
Shear Modulus GV
24 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaHCl (mp-23861) 0.1843 0.000 3
CaMnGe (mp-20235) 0.0934 0.107 3
KAgSe (mp-16236) 0.1554 0.000 3
PrMnGe (mp-21271) 0.1354 0.128 3
BaMgSi (mp-9934) 0.0504 0.000 3
Na2LiGaAs2 (mp-9722) 0.4948 0.000 4
Na2LiAlP2 (mp-9719) 0.5202 0.000 4
K2NaInAs2 (mp-21510) 0.5480 0.000 4
K2LiInAs2 (mp-505431) 0.4018 0.000 4
K3Na2SnBi3 (mp-568329) 0.5301 0.000 4
YbH2 (mp-864603) 0.7322 0.000 2
CaH2 (mp-23713) 0.7267 0.000 2
SrH2 (mp-23714) 0.7321 0.000 2
SrAl2 (mp-1071777) 0.2353 0.012 2
Mg2Si (mp-1074652) 0.7121 0.110 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: Ba_sv Mg_pv Ge_d
Final Energy/Atom
-3.2499 eV
Corrected Energy
-19.4997 eV
-19.4997 eV = -19.4997 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42460
Submitted by
User remarks:
  • Barium magnesium germanide
  • 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)