material

HfMn2

ID:

mp-11449

DOI:

10.17188/1187839


Tags: Hafnium manganese (1/2)

Material Details

Final Magnetic Moment
4.594 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
-0.264 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
11.31 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
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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 269.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 199.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.005 199.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 62.3
Ge (mp-32) <1 0 0> <1 0 0> 0.007 199.8
MgO (mp-1265) <1 0 0> <1 1 1> 0.015 72.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.020 269.8
Mg (mp-153) <1 0 0> <1 0 0> 0.022 199.8
Au (mp-81) <1 1 1> <0 0 1> 0.027 269.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.045 199.8
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.046 276.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.047 270.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.048 269.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.050 159.8
GaN (mp-804) <0 0 1> <0 0 1> 0.051 62.3
Cu (mp-30) <1 1 1> <0 0 1> 0.056 269.8
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.059 311.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.066 228.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.069 228.3
BN (mp-984) <1 1 1> <1 0 0> 0.070 239.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.078 319.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.079 62.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.080 62.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.080 269.8
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.081 289.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.086 199.8
BN (mp-984) <1 1 0> <0 0 1> 0.105 269.8
C (mp-66) <1 0 0> <0 0 1> 0.107 228.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.111 276.9
AlN (mp-661) <1 0 1> <0 0 1> 0.114 269.8
Al (mp-134) <1 1 0> <1 0 0> 0.133 279.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.142 289.0
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.144 315.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.148 159.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.154 279.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.165 166.0
CdS (mp-672) <1 0 0> <0 0 1> 0.166 228.3
InP (mp-20351) <1 1 1> <0 0 1> 0.171 62.3
Mg (mp-153) <0 0 1> <0 0 1> 0.175 62.3
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.178 289.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.184 138.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.188 269.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.197 207.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.207 332.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.210 103.8
GaN (mp-804) <1 0 0> <1 0 0> 0.210 199.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.221 145.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.222 279.7
C (mp-48) <1 1 0> <0 0 1> 0.226 269.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.228 315.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 193 133 0 0 0
193 266 133 0 0 0
133 133 286 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
8.4 -5.4 -1.4 0 0 0
-5.4 8.4 -1.4 0 0 0
-1.4 -1.4 4.8 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 27.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Hf_pv
Final Energy/Atom
-9.6883 eV
Corrected Energy
-116.2595 eV
-116.2595 eV = -116.2595 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104214

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)