material

YMn12
ID:

mp-22508
DOI:

10.17188/1198750

Tags: Yttrium manganese (1/12) Manganese yttrium (12/1) Yttrium manganese (1:12)

Material Details

Final Magnetic Moment
2.653 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
0.002 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
7.70 g/cm3

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

Decomposes To
Mn + Y
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 274.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.003 137.1
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.011 110.3
InSb (mp-20012) <1 0 0> <1 1 0> 0.014 220.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.016 274.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.018 220.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.029 351.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.029 117.0
Ag (mp-124) <1 1 0> <1 0 0> 0.030 195.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.045 137.1
GaTe (mp-542812) <1 0 1> <1 0 0> 0.047 195.0
Mg (mp-153) <1 1 1> <0 0 1> 0.047 274.1
Ni (mp-23) <1 1 0> <1 0 0> 0.048 351.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.049 273.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.059 351.0
BN (mp-984) <0 0 1> <1 0 0> 0.068 273.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.069 273.0
LaF3 (mp-905) <0 0 1> <1 0 0> 0.071 273.0
Au (mp-81) <1 1 0> <1 0 0> 0.084 195.0
Ag (mp-124) <1 0 0> <0 0 1> 0.087 68.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.095 273.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.103 220.6
GaN (mp-804) <1 1 1> <0 0 1> 0.105 274.1
Ni (mp-23) <1 0 0> <1 0 0> 0.107 234.0
CdS (mp-672) <0 0 1> <1 0 0> 0.119 273.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.122 117.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.127 78.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.129 117.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.131 312.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.134 312.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.147 156.0
Mg (mp-153) <0 0 1> <1 0 0> 0.152 78.0
Mg (mp-153) <1 0 1> <0 0 1> 0.168 205.6
AlN (mp-661) <0 0 1> <1 0 0> 0.175 117.0
Au (mp-81) <1 0 0> <0 0 1> 0.197 68.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.203 273.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.205 137.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.219 273.0
GaN (mp-804) <0 0 1> <1 1 0> 0.221 330.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.231 78.0
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.232 110.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.232 78.0
C (mp-66) <1 0 0> <1 0 0> 0.243 351.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.254 312.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.256 274.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.256 55.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.256 273.0
Si (mp-149) <1 0 0> <0 0 1> 0.261 274.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.265 312.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.267 78.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
213 85 85 0 0 0
85 304 110 0 0 0
85 110 304 0 0 0
0 0 0 86 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.2 -1.2 0 0 0
-1.2 4 -1.1 0 0 0
-1.2 -1.1 4 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
89 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ThMn12 (mp-31221) 0.1955 0.010 2
DyMn12 (mp-20656) 0.0378 0.000 2
TbMn12 (mp-972084) 0.2314 0.006 2
NdMn12 (mp-20642) 0.1273 0.056 2
HoMn12 (mp-14015) 0.0404 0.000 2
Dy(SiNi5)2 (mp-542389) 0.6198 0.000 3
Y(Mn2Fe)4 (mp-982188) 0.1678 0.019 3
Ho(SiNi5)2 (mp-542390) 0.6218 0.000 3
Er(SiNi5)2 (mp-21548) 0.6231 0.000 3
Tb(SiNi5)2 (mp-21601) 0.6192 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
26
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Y_sv
Final Energy/Atom
-8.9508 eV
Corrected Energy
-116.3603 eV
-116.3603 eV = -116.3603 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 643914
  • 105003
  • 643911
  • 26821
  • 150927
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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)