material

YCo2
ID:

mp-1294
DOI:

10.17188/1189277

Tags: Yttrium cobalt hydride (1/2/3.5) Cobalt yttrium hydride (4/2/8) Cobalt yttrium (2/1) Yttrium cobalt (1/2)

Material Details

Final Magnetic Moment
1.828 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FiM
Formation Energy / Atom
-0.177 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
7.58 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 102727 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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%)

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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 219.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 268.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.002 258.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.002 258.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 219.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.004 268.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 258.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.008 219.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.012 219.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.012 268.6
Ag (mp-124) <1 1 0> <1 1 0> 0.013 73.1
Ag (mp-124) <1 1 1> <1 1 1> 0.013 89.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 206.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.030 258.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.039 219.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.046 258.5
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.051 219.3
Au (mp-81) <1 1 0> <1 1 0> 0.058 73.1
Au (mp-81) <1 1 1> <1 1 1> 0.058 89.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.059 292.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.062 206.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.062 219.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.067 219.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.068 51.7
BN (mp-984) <0 0 1> <1 1 0> 0.070 219.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.072 206.8
BN (mp-984) <1 1 0> <1 1 1> 0.072 268.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.075 292.4
C (mp-66) <1 0 0> <1 0 0> 0.075 51.7
C (mp-66) <1 1 0> <1 1 0> 0.077 73.1
C (mp-66) <1 1 1> <1 1 1> 0.078 89.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.079 292.4
Ni (mp-23) <1 0 0> <1 0 0> 0.082 206.8
BN (mp-984) <1 0 0> <1 0 0> 0.082 155.1
Ni (mp-23) <1 1 0> <1 1 0> 0.084 292.4
AlN (mp-661) <1 1 0> <1 1 0> 0.084 219.3
Cu (mp-30) <1 0 0> <1 0 0> 0.085 51.7
Cu (mp-30) <1 1 0> <1 1 0> 0.087 73.1
Cu (mp-30) <1 1 1> <1 1 1> 0.088 89.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.094 89.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.108 219.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.109 268.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.126 219.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.127 268.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.130 258.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.135 155.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.152 258.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.157 258.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.162 258.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.163 219.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
144 100 100 0 0 0
100 144 100 0 0 0
100 100 144 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
16.1 -6.6 -6.6 0 0 0
-6.6 16.1 -6.6 0 0 0
-6.6 -6.6 16.1 0 0 0
0 0 0 29.5 0 0
0 0 0 0 29.5 0
0 0 0 0 0 29.5
Shear Modulus GV
29 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.855 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
HfFe2 (mp-1077143) 0.0000 0.000 2
MgIn2 (mp-1077016) 0.0000 0.187 2
Cr2Co (mp-1077706) 0.0000 0.288 2
HfV2 (mp-1043) 0.0000 0.035 2
LaCo2 (mp-568769) 0.0000 0.014 2
Co (mp-1072089) 0.0000 0.199 1
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: Y_sv Co
Final Energy/Atom
-7.0712 eV
Corrected Energy
-42.4270 eV
-42.4270 eV = -42.4270 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 656091
  • 625558
  • 603249
  • 625567
  • 102727
  • 657573
  • 602139
  • 625644
  • 625595
  • 625606
  • 625602
  • 603220
  • 625632
  • 625607
  • 625588
  • 625633
  • 625585
  • 181696
  • 625620
  • 102728
  • 625646
  • 150745
  • 625610
  • 625640
  • 623754
  • 181697
  • 625599
  • 625598
Submitted by
User remarks:
  • Cobalt yttrium (2/1)

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)