material

ZrMn2

ID:

mp-1014

DOI:

10.17188/1186671


Tags: Manganese zirconium (2/1) Manganese zirconium hydride (2/1/3.6) Zirconium manganese (1/2)

Material Details

Final Magnetic Moment
5.434 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.185 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
7.68 g/cm3

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

Decomposes To
ZrMn2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
Au (mp-81) <1 1 0> <0 0 1> -0.310 147.5
Ag (mp-124) <1 1 0> <0 0 1> -0.237 147.5
MoS2 (mp-1434) <1 0 1> <0 0 1> -0.131 273.8
TiO2 (mp-390) <1 0 1> <0 0 1> -0.126 316.0
InAs (mp-20305) <1 0 0> <0 0 1> -0.031 189.6
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.004 189.6
CdS (mp-672) <1 0 0> <0 0 1> -0.002 231.7
BN (mp-984) <0 0 1> <0 0 1> 0.001 147.5
C (mp-48) <0 0 1> <0 0 1> 0.001 21.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 273.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 84.3
Mg (mp-153) <1 1 1> <0 0 1> 0.007 210.7
Al (mp-134) <1 1 1> <0 0 1> 0.028 84.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.032 162.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.032 162.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.035 168.5
GaN (mp-804) <1 0 1> <0 0 1> 0.038 210.7
Cu (mp-30) <1 1 1> <0 0 1> 0.043 273.8
GaN (mp-804) <0 0 1> <0 0 1> 0.047 63.2
Ni (mp-23) <1 0 0> <1 0 0> 0.052 122.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.055 203.5
Au (mp-81) <1 1 1> <0 0 1> 0.072 273.8
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.078 281.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.078 105.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.082 168.5
C (mp-48) <1 0 1> <0 0 1> 0.083 316.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.084 281.9
GaN (mp-804) <1 0 0> <1 0 0> 0.086 203.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.095 284.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.104 281.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.106 141.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.111 162.8
Ni (mp-23) <1 1 1> <0 0 1> 0.112 21.1
GaN (mp-804) <1 1 1> <0 0 1> 0.112 210.7
SiC (mp-11714) <1 0 1> <1 0 1> 0.118 320.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.119 63.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.120 281.9
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.123 320.8
Cu (mp-30) <1 0 0> <0 0 1> 0.124 231.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.133 231.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.155 168.5
Ge (mp-32) <1 1 0> <1 1 0> 0.156 141.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.163 281.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.166 284.9
Ag (mp-124) <1 1 1> <0 0 1> 0.169 273.8
C (mp-48) <1 0 0> <0 0 1> 0.171 189.6
BN (mp-984) <1 1 0> <0 0 1> 0.174 273.8
Mg (mp-153) <1 0 1> <1 0 1> 0.181 229.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.182 141.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 177 114 0 0 0
177 173 114 0 0 0
114 114 257 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
-142.5 146.5 -1.8 0 0 0
146.5 -142.5 -1.8 0 0 0
-1.8 -1.8 5.5 0 0 0
0 0 0 19.1 0 0
0 0 0 0 19.1 0
0 0 0 0 0 -578
Shear Modulus GV
34 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
-42.29
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Zr_sv
Final Energy/Atom
-9.1408 eV
Corrected Energy
-109.6901 eV
-109.6901 eV = -109.6901 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246496
  • 246497
  • 152628
  • 109269
  • 246495
  • 152629

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)