material

ZrMnSi

ID:

mp-22227

DOI:

10.17188/1197442


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

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
-0.694 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
6.20 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.017 218.8
Cu (mp-30) <1 1 1> <1 0 0> 0.022 203.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.027 218.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.029 254.0
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.033 282.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.033 203.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.040 310.5
Si (mp-149) <1 1 1> <0 1 0> 0.041 310.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.043 50.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.044 254.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.044 218.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.046 152.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.046 152.4
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.047 111.7
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.049 197.6
CdS (mp-672) <0 0 1> <0 1 0> 0.050 169.4
BN (mp-984) <1 0 1> <0 1 1> 0.050 260.7
Si (mp-149) <1 1 0> <0 1 0> 0.052 84.7
Al (mp-134) <1 1 0> <0 1 0> 0.052 254.0
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.052 84.7
PbSe (mp-2201) <1 1 1> <1 0 0> 0.069 203.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.070 97.2
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.080 260.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.083 121.5
Mg (mp-153) <1 0 1> <0 0 1> 0.083 170.1
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.084 203.2
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.089 225.8
Mg (mp-153) <1 0 0> <0 0 1> 0.091 218.8
SiC (mp-11714) <1 0 0> <0 1 1> 0.094 186.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.095 101.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.098 232.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.101 121.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.102 58.1
GaSb (mp-1156) <1 1 1> <1 0 0> 0.106 203.2
Ni (mp-23) <1 1 1> <1 0 1> 0.110 169.0
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.111 290.6
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.115 111.7
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.116 254.0
GaN (mp-804) <1 1 1> <1 0 1> 0.126 337.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.134 203.2
CdS (mp-672) <1 1 0> <0 1 1> 0.134 149.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.136 169.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.140 254.0
AlN (mp-661) <1 0 1> <0 0 1> 0.142 194.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.143 203.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.148 169.0
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.151 111.7
Te2W (mp-22693) <1 1 0> <0 1 0> 0.159 112.9
Cu (mp-30) <1 1 0> <0 1 1> 0.168 37.2
C (mp-66) <1 0 0> <1 1 0> 0.172 116.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
255 72 124 0 0 0
72 238 117 0 0 0
124 117 197 0 0 0
0 0 0 110 0 0
0 0 0 0 126 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
5.7 0.1 -3.6 0 0 0
0.1 5.9 -3.6 0 0 0
-3.6 -3.6 9.5 0 0 0
0 0 0 9.1 0 0
0 0 0 0 8 0
0 0 0 0 0 11.6
Shear Modulus GV
90 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.6089 0.000 4
LiCa2InGe2 (mp-570850) 0.6206 0.000 4
K3Na2SnBi3 (mp-568329) 0.6448 0.000 4
Yb2LiInGe2 (mp-977355) 0.6316 0.000 4
KNa4SnSb3 (mp-6758) 0.6288 0.004 4
Cr3P (mp-7806) 0.5727 0.000 2
Hf3Sb (mp-15964) 0.5479 0.000 2
Yb2Au (mp-570901) 0.5667 0.001 2
USe2 (mp-20077) 0.5290 0.032 2
US2 (mp-639) 0.5476 0.003 2
CoBW (mp-22759) 0.2923 0.000 3
ZrMnP (mp-20147) 0.2332 0.000 3
CoBMo (mp-21347) 0.2459 0.000 3
HfMnSi (mp-20192) 0.0911 0.000 3
NbCrP (mp-20144) 0.3023 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: Si Mn_pv Zr_sv
Final Energy/Atom
-8.4045 eV
Corrected Energy
-100.8545 eV
-100.8545 eV = -100.8545 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 643708
  • 76236
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganese zirconium silicide (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)