material

ZrMnGe

ID:

mp-20059

DOI:

10.17188/1195219


Tags: High pressure experimental phase Manganese zirconium germanide (1/1/1)

Material Details

Final Magnetic Moment
10.112 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
-0.570 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
7.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.035 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 1 0> <0 0 1> 0.004 230.6
BN (mp-984) <1 1 1> <0 1 0> 0.013 238.3
AlN (mp-661) <0 0 1> <1 0 0> 0.020 211.5
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.020 176.2
C (mp-66) <1 1 1> <1 0 1> 0.027 176.2
KCl (mp-23193) <1 1 1> <1 0 0> 0.033 211.5
KP(HO2)2 (mp-23959) <1 1 1> <0 1 1> 0.034 157.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.036 211.5
TiO2 (mp-390) <1 0 0> <0 1 0> 0.055 148.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.065 60.7
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.068 176.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.073 60.7
SiC (mp-7631) <1 0 1> <0 1 1> 0.085 235.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.086 179.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.092 268.1
InAs (mp-20305) <1 0 0> <1 1 0> 0.110 303.4
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.111 196.5
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.113 235.0
TiO2 (mp-390) <1 0 1> <0 1 1> 0.116 39.3
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.123 303.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.128 303.4
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.133 196.5
C (mp-48) <1 1 1> <0 1 0> 0.135 238.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.143 230.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.143 205.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.143 51.2
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.144 275.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.145 205.0
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.148 268.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.158 76.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.158 76.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.164 182.0
GaN (mp-804) <0 0 1> <0 0 1> 0.172 230.6
BN (mp-984) <0 0 1> <0 0 1> 0.173 76.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.175 51.2
Si (mp-149) <1 1 1> <0 0 1> 0.179 51.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.182 205.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.187 230.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.187 205.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.187 230.6
SiC (mp-7631) <1 0 0> <0 1 0> 0.191 238.3
Si (mp-149) <1 0 0> <1 1 0> 0.200 60.7
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.209 60.7
Ni (mp-23) <1 0 0> <1 1 0> 0.214 60.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.219 242.7
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.222 89.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.232 333.1
LiF (mp-1138) <1 0 0> <0 1 0> 0.234 268.1
CdS (mp-672) <1 0 0> <0 0 1> 0.234 230.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.239 238.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 55 62 0 0 0
55 204 74 0 0 0
62 74 128 0 0 0
0 0 0 83 0 0
0 0 0 0 107 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
6.4 -0.8 -2.7 0 0 0
-0.8 6.3 -3.3 0 0 0
-2.7 -3.3 11.1 0 0 0
0 0 0 12.1 0 0
0 0 0 0 9.3 0
0 0 0 0 0 13.8
Shear Modulus GV
74 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.6297 0.000 4
LiCa2InGe2 (mp-570850) 0.5003 0.000 4
Yb2LiInGe2 (mp-977355) 0.4971 0.000 4
Sr2LiInGe2 (mp-571617) 0.5629 0.000 4
Er5Al3Ni3Ge4 (mp-638521) 0.6394 0.000 4
Ti3Si (mp-980420) 0.5143 0.016 2
Cr3P (mp-7806) 0.4728 0.000 2
Tm3Sb (mp-17861) 0.4794 0.022 2
USe2 (mp-20077) 0.4999 0.032 2
US2 (mp-639) 0.5146 0.003 2
PrMgRh (mp-16646) 0.2066 0.000 3
CoBW (mp-22759) 0.2124 0.000 3
YbMgPd (mp-11098) 0.1968 0.000 3
ZrMnP (mp-20147) 0.1671 0.000 3
CoBMo (mp-21347) 0.2595 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: Mn_pv Ge_d Zr_sv
Final Energy/Atom
-8.0133 eV
Corrected Energy
-96.1600 eV
-96.1600 eV = -96.1600 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53716
  • 637130
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganese zirconium 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)