material

SmCo5

ID:

mp-1429

DOI:

10.17188/1190597


Tags: Cobalt samarium (5/1) Samarium cobalt (1/5)

Material Details

Final Magnetic Moment
7.035 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
-0.060 eV

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

Energy Above Hull / Atom
0.001 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
8.72 g/cm3

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

Decomposes To
Sm2Co7 + Co
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
P6/mmm [191]
Hall
-P 6 2
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 193.3
C (mp-48) <1 1 1> <1 0 0> 0.005 235.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.008 238.1
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.011 157.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.011 85.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 85.9
Mg (mp-153) <1 0 0> <1 0 0> 0.012 333.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.017 272.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.032 279.2
GaN (mp-804) <1 1 1> <0 0 1> 0.035 214.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.036 137.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.036 238.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.038 294.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.039 314.3
Ni (mp-23) <1 1 1> <0 0 1> 0.039 21.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.040 275.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.040 137.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.040 176.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.041 176.8
C (mp-48) <1 1 0> <1 1 1> 0.042 201.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.043 333.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.047 85.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.048 257.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.049 145.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.061 279.2
Ag (mp-124) <1 1 0> <1 0 1> 0.065 145.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.065 314.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.072 279.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.078 137.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.078 279.2
Te2W (mp-22693) <0 1 0> <1 1 0> 0.079 272.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.080 157.1
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.083 216.1
Te2W (mp-22693) <1 0 0> <1 0 1> 0.086 291.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.087 201.2
AlN (mp-661) <1 1 1> <1 1 0> 0.092 170.1
InAs (mp-20305) <1 1 0> <1 1 1> 0.092 160.9
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.102 160.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.108 314.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.116 107.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.116 176.8
C (mp-48) <1 0 0> <1 1 0> 0.117 136.1
Al (mp-134) <1 1 1> <0 0 1> 0.120 85.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.129 241.4
Ni (mp-23) <1 0 0> <1 0 1> 0.135 87.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.138 157.1
Mg (mp-153) <1 1 1> <0 0 1> 0.142 214.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.145 279.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.147 193.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.148 193.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 120 113 -0 -0 0
120 182 113 -0 -0 0
113 113 253 0 0 0
-0 -0 0 46 0 0
-0 -0 0 0 46 -0
0 0 0 0 -0 31
Compliance Tensor Sij (10-12Pa-1)
10.6 -5.6 -2.2 0 0 0
-5.6 10.6 -2.2 0 0 0
-2.2 -2.2 5.9 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 32.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Sm_3
Final Energy/Atom
-6.7711 eV
Corrected Energy
-40.6263 eV
-40.6263 eV = -40.6263 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625152
  • 600451
  • 625162
  • 102667
  • 625167
  • 154900
  • 625179
  • 625182
  • 625195
  • 625198
  • 625199
  • 625201
  • 625204
  • 625206
  • 625211
  • 625212
  • 625214
  • 625222
  • 247119
  • 659058
  • 107255
  • 625150

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)