material

Ba(MgGe)2
ID:

mp-7876
DOI:

10.17188/1307763

Tags: High pressure experimental phase Barium magnesium germanide (1:2:2)

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
-0.468 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
4.34 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
I4/mmm [139]
Hall
-I 4 2
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]
Ni (mp-23) <1 0 0> <0 0 1> 0.003 110.5
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.003 152.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 22.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.004 228.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.004 228.8
Mg (mp-153) <0 0 1> <1 1 0> 0.006 228.8
InP (mp-20351) <1 0 0> <0 0 1> 0.006 176.8
BN (mp-984) <0 0 1> <1 1 0> 0.007 76.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.008 44.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.013 110.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.013 44.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.014 76.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.014 76.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.016 287.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.024 198.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.024 76.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.040 110.5
LiF (mp-1138) <1 1 1> <1 1 0> 0.040 228.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.041 198.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.043 176.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.047 228.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.055 152.5
AlN (mp-661) <0 0 1> <0 0 1> 0.057 176.8
Al (mp-134) <1 1 1> <1 1 0> 0.064 228.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.065 323.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.067 174.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.069 176.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.070 228.8
GaTe (mp-542812) <1 0 1> <1 0 1> 0.072 291.4
ZnO (mp-2133) <1 0 1> <1 1 1> 0.079 79.4
Au (mp-81) <1 1 0> <1 0 1> 0.080 291.4
GaAs (mp-2534) <1 1 0> <1 0 0> 0.085 323.6
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.085 152.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.085 287.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.086 110.5
LiF (mp-1138) <1 1 0> <1 1 1> 0.089 238.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.092 287.2
Al (mp-134) <1 1 0> <1 1 0> 0.096 228.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.098 287.2
C (mp-66) <1 1 1> <1 1 0> 0.099 152.5
Au (mp-81) <1 0 0> <0 0 1> 0.106 88.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.108 305.1
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.110 228.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.116 305.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.121 44.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.123 176.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.123 228.8
Cu (mp-30) <1 1 0> <0 0 1> 0.129 353.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.130 176.8
Ge (mp-32) <1 1 0> <1 0 0> 0.132 323.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
95 14 26 0 0 0
14 95 26 0 0 0
26 26 69 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
11.7 -0.6 -4.2 0 0 0
-0.6 11.7 -4.2 0 0 0
-4.2 -4.2 17.7 0 0 0
0 0 0 26.4 0 0
0 0 0 0 26.4 0
0 0 0 0 0 33.2
Shear Modulus GV
34 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu(PRh)2 (mp-8582) 0.0679 0.000 3
Lu(SiPd)2 (mp-3507) 0.0751 0.000 3
Tm(CuGe)2 (mp-567840) 0.0268 0.145 3
Ho(SiPd)2 (mp-4148) 0.0460 0.000 3
Eu(ZnGe)2 (mp-19808) 0.0296 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.5988 0.000 4
EuGa4 (mp-21884) 0.1024 0.000 2
YbGa4 (mp-1088) 0.0866 0.007 2
CaGa4 (mp-1976) 0.0707 0.000 2
SrGa4 (mp-1827) 0.0700 0.000 2
BaIn4 (mp-22687) 0.0438 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: Mg_pv Ge_d Ba_sv
Final Energy/Atom
-3.3440 eV
Corrected Energy
-16.7202 eV
-16.7202 eV = -16.7202 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 25312
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium magnesium germanide (1:2:2)

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)